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NIP-101

CAT: 0931-T68187-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68187-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
98908-06-6
Target
Others
Related Pathways
Others
Bioactivity
NIP-101 is a potent calcium antagonist.
Smiles
O=P1(C=2C(C(C(OCCN3CCN(C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)=O)=C(C)NC2C)C6=CC(N(=O)=O)=CC=C6)OC(C)CC(C)O1
Molecular Formula
C38H45N4O7P
Molecular Weight
700.76
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nip 101

structure given in first source

CAS Number98908-06-6
PubChem CID127193
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(4,6-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Molecular FormulaC38H45N4O7P
Molecular Weight700.8
XLogP5.7
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1280
SMILES
CC1CC(OP(=O)(O1)C2=C(NC(=C(C2C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)C)C)C
InChI
InChI=1S/C38H45N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,35-36,39H,18-24H2,1-4H3
InChIKey
SETQYEOWBPZUAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nip 101
CAS: 98908-06-6
CID: 127193
Formula: C38H45N4O7P
MW: 700.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight700.8
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass700.30258678
Monoisotopic Mass700.30258678
Topological Polar Surface Area126 Ų
Heavy Atom Count50
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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