6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

C36H40ClN5O3 — CID 89383228

IUPAC6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2=O)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIInChI=1S/C36H40ClN5O3/c1-4-40(2)33(23-38)36(45,27-13-11-25(12-14-27)24-39-17-7-19-42-18-6-10-34(42)43)28-15-16-32-31(21-28)30(22-35(44)41(32)3)26-8-5-9-29(37)20-26/h4-5,8-9,11-16,20-23,39,45H,1,6-7,10,17-19,24,38H2,2-3H3/b33-23-
InChIKeyRCWGFKZHRCNAPM-SNCSUOKWSA-N
MW626.20 g/mol
LogP5.07
Rot. Bonds12

About 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (PubChem CID 89383228) has the molecular formula C36H40ClN5O3 and a molecular weight of 626.20 g/mol. Its IUPAC name is 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
PubChem CID89383228
Molecular FormulaC36H40ClN5O3
Molecular Weight626.20 g/mol
Exact Mass625.28
IUPAC Name6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2=O)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIInChI=1S/C36H40ClN5O3/c1-4-40(2)33(23-38)36(45,27-13-11-25(12-14-27)24-39-17-7-19-42-18-6-10-34(42)43)28-15-16-32-31(21-28)30(22-35(44)41(32)3)26-8-5-9-29(37)20-26/h4-5,8-9,11-16,20-23,39,45H,1,6-7,10,17-19,24,38H2,2-3H3/b33-23-
InChIKeyRCWGFKZHRCNAPM-SNCSUOKWSA-N
XLogP5.07
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.20
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (CID 89383228) is 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCN2CCCC2=O)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C.
What is the InChIKey of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
The InChIKey is RCWGFKZHRCNAPM-SNCSUOKWSA-N. The full InChI is InChI=1S/C36H40ClN5O3/c1-4-40(2)33(23-38)36(45,27-13-11-25(12-14-27)24-39-17-7-19-42-18-6-10-34(42)43)28-15-16-32-31(21-28)30(22-35(44)41(32)3)26-8-5-9-29(37)20-26/h4-5,8-9,11-16,20-23,39,45H,1,6-7,10,17-19,24,38H2,2-3H3/b33-23-.
What are the key properties of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?
6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one has a molecular weight of 626.20 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 89383228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).