N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide

C31H26ClN3O — CID 71247503

IUPACN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)Cc1ccc2nc(-c3cccnc3C)ccc2c1)c1ccccc1
InChIInChI=1S/C31H26ClN3O/c1-20-17-25(32)12-13-26(20)31(23-7-4-3-5-8-23)35-30(36)19-22-10-14-28-24(18-22)11-15-29(34-28)27-9-6-16-33-21(27)2/h3-18,31H,19H2,1-2H3,(H,35,36)
InChIKeyADWDDCOROIIMKE-UHFFFAOYSA-N
MW492.02 g/mol
LogP7.02
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide (PubChem CID 71247503) has the molecular formula C31H26ClN3O and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide
PubChem CID71247503
Molecular FormulaC31H26ClN3O
Molecular Weight492.02 g/mol
Exact Mass491.18
IUPAC NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)Cc1ccc2nc(-c3cccnc3C)ccc2c1)c1ccccc1
InChIInChI=1S/C31H26ClN3O/c1-20-17-25(32)12-13-26(20)31(23-7-4-3-5-8-23)35-30(36)19-22-10-14-28-24(18-22)11-15-29(34-28)27-9-6-16-33-21(27)2/h3-18,31H,19H2,1-2H3,(H,35,36)
InChIKeyADWDDCOROIIMKE-UHFFFAOYSA-N
XLogP7.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide?
The IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide (CID 71247503) is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide is Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2nc(-c3cccnc3C)ccc2c1)c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide?
The InChIKey is ADWDDCOROIIMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O/c1-20-17-25(32)12-13-26(20)31(23-7-4-3-5-8-23)35-30(36)19-22-10-14-28-24(18-22)11-15-29(34-28)27-9-6-16-33-21(27)2/h3-18,31H,19H2,1-2H3,(H,35,36).
What are the key properties of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide?
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide has a molecular weight of 492.02 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide is sourced from PubChem (CID 71247503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).