(7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide

C36H37ClN6O4S — CID 123958544

IUPAC(7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide
SMILES[H]/N=C1CCC/C=C(c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)/N=C\1C(=O)NC(C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C36H37ClN6O4S/c1-24(32-23-26-11-9-15-29(37)33(26)36(45)43(32)27-12-4-3-5-13-27)39-35(44)34-30(38)16-6-7-17-31(40-34)25-10-8-14-28(22-25)48(46,47)42-20-18-41(2)19-21-42/h3-5,8-15,17,22-24,38H,6-7,16,18-21H2,1-2H3,(H,39,44)/b31-17-,38-30+,40-34+
InChIKeyRXAGSDZQNPJHOF-MSBUPPLXSA-N
MW685.25 g/mol
LogP5.44
Rot. Bonds7

About (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide

(7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide (PubChem CID 123958544) has the molecular formula C36H37ClN6O4S and a molecular weight of 685.25 g/mol. Its IUPAC name is (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide.

Molecular Properties

Compound Name(7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide
PubChem CID123958544
Molecular FormulaC36H37ClN6O4S
Molecular Weight685.25 g/mol
Exact Mass684.23
IUPAC Name(7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide
SMILES[H]/N=C1CCC/C=C(c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)/N=C\1C(=O)NC(C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C36H37ClN6O4S/c1-24(32-23-26-11-9-15-29(37)33(26)36(45)43(32)27-12-4-3-5-13-27)39-35(44)34-30(38)16-6-7-17-31(40-34)25-10-8-14-28(22-25)48(46,47)42-20-18-41(2)19-21-42/h3-5,8-15,17,22-24,38H,6-7,16,18-21H2,1-2H3,(H,39,44)/b31-17-,38-30+,40-34+
InChIKeyRXAGSDZQNPJHOF-MSBUPPLXSA-N
XLogP5.44
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.25
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide?
The IUPAC name of (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide (CID 123958544) is (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide.
What is the SMILES notation for (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide?
The canonical SMILES for (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide is [H]/N=C1CCC/C=C(c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)/N=C\1C(=O)NC(C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide?
The InChIKey is RXAGSDZQNPJHOF-MSBUPPLXSA-N. The full InChI is InChI=1S/C36H37ClN6O4S/c1-24(32-23-26-11-9-15-29(37)33(26)36(45)43(32)27-12-4-3-5-13-27)39-35(44)34-30(38)16-6-7-17-31(40-34)25-10-8-14-28(22-25)48(46,47)42-20-18-41(2)19-21-42/h3-5,8-15,17,22-24,38H,6-7,16,18-21H2,1-2H3,(H,39,44)/b31-17-,38-30+,40-34+.
What are the key properties of (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide?
(7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide has a molecular weight of 685.25 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-imino-8-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-azocine-2-carboxamide is sourced from PubChem (CID 123958544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).