N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide

C29H35ClN4O4 — CID 98192216

IUPACN'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide
SMILESCOc1cc(OC)c(NC(=O)CCC(=O)Nc2ccc3nc(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)cc1Cl
InChIInChI=1S/C29H35ClN4O4/c1-17-10-18(2)16-34(15-17)27-11-19(3)21-12-20(6-7-23(21)32-27)31-28(35)8-9-29(36)33-24-13-22(30)25(37-4)14-26(24)38-5/h6-7,11-14,17-18H,8-10,15-16H2,1-5H3,(H,31,35)(H,33,36)/t17-,18-/m0/s1
InChIKeyAIQWFOKZGLUAIT-ROUUACIJSA-N
MW539.08 g/mol
LogP6.05
Rot. Bonds8

About N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide

N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide (PubChem CID 98192216) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide.

Molecular Properties

Compound NameN'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide
PubChem CID98192216
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC NameN'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide
SMILESCOc1cc(OC)c(NC(=O)CCC(=O)Nc2ccc3nc(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)cc1Cl
InChIInChI=1S/C29H35ClN4O4/c1-17-10-18(2)16-34(15-17)27-11-19(3)21-12-20(6-7-23(21)32-27)31-28(35)8-9-29(36)33-24-13-22(30)25(37-4)14-26(24)38-5/h6-7,11-14,17-18H,8-10,15-16H2,1-5H3,(H,31,35)(H,33,36)/t17-,18-/m0/s1
InChIKeyAIQWFOKZGLUAIT-ROUUACIJSA-N
XLogP6.05
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide
CID 98192218
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(3-methoxyphenyl)butanediamide
CID 22427815
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide
CID 22427809
N'-(4-bromo-2-methylphenyl)-N-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]butanediamide
CID 22427817
N'-(5-chloro-2-methoxyphenyl)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427000
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 22427825
N-(4-fluorophenyl)-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide
CID 15995206
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)butanediamide
CID 22427695
2-(3,5-dimethylpiperidin-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 46326896
2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]acetamide
CID 58646209
N'-(2-ethoxyphenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)butanediamide
CID 22426976
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-(3-methylpiperidin-1-yl)-4-oxobutanamide
CID 3237399

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide?
The IUPAC name of N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide (CID 98192216) is N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide.
What is the SMILES notation for N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide?
The canonical SMILES for N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide is COc1cc(OC)c(NC(=O)CCC(=O)Nc2ccc3nc(N4C[C@@H](C)C[C@H](C)C4)cc(C)c3c2)cc1Cl.
What is the InChIKey of N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide?
The InChIKey is AIQWFOKZGLUAIT-ROUUACIJSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-17-10-18(2)16-34(15-17)27-11-19(3)21-12-20(6-7-23(21)32-27)31-28(35)8-9-29(36)33-24-13-22(30)25(37-4)14-26(24)38-5/h6-7,11-14,17-18H,8-10,15-16H2,1-5H3,(H,31,35)(H,33,36)/t17-,18-/m0/s1.
What are the key properties of N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide?
N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide has a molecular weight of 539.08 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2,4-dimethoxyphenyl)-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-methylquinolin-6-yl]butanediamide is sourced from PubChem (CID 98192216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).