3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one

C30H26ClN3OS — CID 45246344

IUPAC3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESCSc1ccc2cc(CNC(c3ccccc3)c3ccc(Cl)cc3)c(=O)n(Cc3ccccn3)c2c1
InChIInChI=1S/C30H26ClN3OS/c1-36-27-15-12-23-17-24(30(35)34(28(23)18-27)20-26-9-5-6-16-32-26)19-33-29(21-7-3-2-4-8-21)22-10-13-25(31)14-11-22/h2-18,29,33H,19-20H2,1H3
InChIKeyRPZFYAYBFCISBA-UHFFFAOYSA-N
MW512.08 g/mol
LogP6.70
Rot. Bonds8

About 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one

3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one (PubChem CID 45246344) has the molecular formula C30H26ClN3OS and a molecular weight of 512.08 g/mol. Its IUPAC name is 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one
PubChem CID45246344
Molecular FormulaC30H26ClN3OS
Molecular Weight512.08 g/mol
Exact Mass511.15
IUPAC Name3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESCSc1ccc2cc(CNC(c3ccccc3)c3ccc(Cl)cc3)c(=O)n(Cc3ccccn3)c2c1
InChIInChI=1S/C30H26ClN3OS/c1-36-27-15-12-23-17-24(30(35)34(28(23)18-27)20-26-9-5-6-16-32-26)19-33-29(21-7-3-2-4-8-21)22-10-13-25(31)14-11-22/h2-18,29,33H,19-20H2,1H3
InChIKeyRPZFYAYBFCISBA-UHFFFAOYSA-N
XLogP6.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one with MolForge

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Related Compounds

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
CID 42485422
7-chloro-3-[(2-methylpropylamino)methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 42398183
3-[(benzhydrylamino)methyl]-7-fluoro-1-(pyridin-3-ylmethyl)quinolin-2-one
CID 26356422
7-chloro-1-[2-(4-methoxyphenoxy)ethyl]-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
CID 163359200
7-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 42162824
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 29256594
7-fluoro-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 29084542
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
2-chloro-5-methylsulfanyl-N-(2-pyridin-2-ylethyl)benzamide
CID 4783071
4-chloro-6-methyl-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carboxylic acid
CID 141191896
N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 166196595
4-chloro-6-fluoro-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carboxylic acid
CID 141191905

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one?
The IUPAC name of 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one (CID 45246344) is 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one.
What is the SMILES notation for 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one?
The canonical SMILES for 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one is CSc1ccc2cc(CNC(c3ccccc3)c3ccc(Cl)cc3)c(=O)n(Cc3ccccn3)c2c1.
What is the InChIKey of 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one?
The InChIKey is RPZFYAYBFCISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3OS/c1-36-27-15-12-23-17-24(30(35)34(28(23)18-27)20-26-9-5-6-16-32-26)19-33-29(21-7-3-2-4-8-21)22-10-13-25(31)14-11-22/h2-18,29,33H,19-20H2,1H3.
What are the key properties of 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one?
3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one has a molecular weight of 512.08 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one is sourced from PubChem (CID 45246344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).