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VU 0155069

CAT: 0607-B7434-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7434-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
phospholipase D1 (PLD1) inhibitor
CAS Number
1130067-06-9
Product Name Alternative
(S)-N-(1-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-naphthamide hydrochloride
Field of Research
Metabolism Phospholipase
Purity
0.9848
Form
White solid
Solubility
insoluble in EtOH; insoluble in H2O; ≥25.15 mg/mL in DMSO
Smiles
ClC1=CC=C2N(C(NC2=C1)=O)C3CCN(C[C@H](C)NC(C4=CC=C5C(C=CC=C5)=C4)=O)CC3.Cl
Molecular Formula
C26H27ClN4O2·HCl
Molecular Weight
499.43
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide;hydrochloride
CAS Number1130067-06-9
PubChem CID56972237
IUPAC NameN-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide;hydrochloride
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.4
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity712
SMILES
C[C@@H](CN1CCC(CC1)N2C3=C(C=C(C=C3)Cl)NC2=O)NC(=O)C4=CC5=CC=CC=C5C=C4.Cl
InChI
InChI=1S/C26H27ClN4O2.ClH/c1-17(28-25(32)20-7-6-18-4-2-3-5-19(18)14-20)16-30-12-10-22(11-13-30)31-24-9-8-21(27)15-23(24)29-26(31)33;/h2-9,14-15,17,22H,10-13,16H2,1H3,(H,28,32)(H,29,33);1H/t17-;/m0./s1
InChIKey
RQULTQQAHGYYDG-LMOVPXPDSA-N
Chemical Structure
2D Structure
2D structure of N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide;hydrochloride
CAS: 1130067-06-9
CID: 56972237
Formula: C26H28Cl2N4O2
MW: 499.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass498.1589315
Monoisotopic Mass498.1589315
Topological Polar Surface Area64.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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