3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one

C31H29ClN4O3S — CID 163466162

IUPAC3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one
SMILESO=c1c(CNC(NC2C=CN(S(=O)(=O)c3ccccc3)CC2)=C2CC2)cn(-c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C31H29ClN4O3S/c32-24-13-14-28-29(19-24)36(26-7-3-1-4-8-26)21-23(30(28)37)20-33-31(22-11-12-22)34-25-15-17-35(18-16-25)40(38,39)27-9-5-2-6-10-27/h1-10,13-15,17,19,21,25,33-34H,11-12,16,18,20H2
InChIKeyBSTQNMUZCXPEIF-UHFFFAOYSA-N
MW573.12 g/mol
LogP5.31
Rot. Bonds8

About 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one

3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one (PubChem CID 163466162) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one.

Molecular Properties

Compound Name3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one
PubChem CID163466162
Molecular FormulaC31H29ClN4O3S
Molecular Weight573.12 g/mol
Exact Mass572.16
IUPAC Name3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one
SMILESO=c1c(CNC(NC2C=CN(S(=O)(=O)c3ccccc3)CC2)=C2CC2)cn(-c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C31H29ClN4O3S/c32-24-13-14-28-29(19-24)36(26-7-3-1-4-8-26)21-23(30(28)37)20-33-31(22-11-12-22)34-25-15-17-35(18-16-25)40(38,39)27-9-5-2-6-10-27/h1-10,13-15,17,19,21,25,33-34H,11-12,16,18,20H2
InChIKeyBSTQNMUZCXPEIF-UHFFFAOYSA-N
XLogP5.31
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3H-indene-5-carboxamide
CID 147835638
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-methoxypyridine-3-carboxamide
CID 71208877
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
CID 152823113
3-chloro-N-[(7-methoxy-4-oxo-1-phenylquinolin-3-yl)methyl]benzamide
CID 141352866
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-4-carboxamide
CID 71217344
7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one
CID 163710819
3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate
CID 157362753
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393
tert-butyl 5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71209027
6-(4-aminopiperidin-1-yl)pyridine-3-carboxylic acid;N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 159189130

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one?
The IUPAC name of 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one (CID 163466162) is 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one.
What is the SMILES notation for 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one?
The canonical SMILES for 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one is O=c1c(CNC(NC2C=CN(S(=O)(=O)c3ccccc3)CC2)=C2CC2)cn(-c2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one?
The InChIKey is BSTQNMUZCXPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c32-24-13-14-28-29(19-24)36(26-7-3-1-4-8-26)21-23(30(28)37)20-33-31(22-11-12-22)34-25-15-17-35(18-16-25)40(38,39)27-9-5-2-6-10-27/h1-10,13-15,17,19,21,25,33-34H,11-12,16,18,20H2.
What are the key properties of 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one?
3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one has a molecular weight of 573.12 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one is sourced from PubChem (CID 163466162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).