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BMS-684

CAT: 0127-BUP05567-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05567-01Size:5 mg
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CAS Number
313552-29-3
Purity
=98%
Smiles
O=C1C([N+]([O-])=O)=C(N2CCN(C(C3=CC=CC=C3)C4=CC=CC=C4)CC2)C5=C(N1C)C=CC=C5

Chemical Information

4-(4-Benzhydrylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one
CAS Number313552-29-3
PubChem CID2864836
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one
Molecular FormulaC27H26N4O3
Molecular Weight454.5
XLogP4.4
Topological Polar Surface Area72.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity755
SMILES
CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O3/c1-28-23-15-9-8-14-22(23)25(26(27(28)32)31(33)34)30-18-16-29(17-19-30)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,24H,16-19H2,1H3
InChIKey
XIVOLEKHEMYRBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Benzhydrylpiperazin-1-yl)-1-methyl-3-nitroquinolin-2-one
CAS: 313552-29-3
CID: 2864836
Formula: C27H26N4O3
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass454.20049070
Monoisotopic Mass454.20049070
Topological Polar Surface Area72.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity755
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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