2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide

C26H31N3O3 — CID 92660878

IUPAC2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H31N3O3/c1-16-8-7-11-21(17(16)2)29-26(30)20-15-25(28-22-10-6-5-9-19(20)22)27-18-12-13-23(31-3)24(14-18)32-4/h5-6,9-10,12-17,21H,7-8,11H2,1-4H3,(H,27,28)(H,29,30)/t16-,17-,21+/m0/s1
InChIKeyRAERCKKJRQVVEU-XGHQBKJUSA-N
MW433.55 g/mol
LogP5.55
Rot. Bonds6

About 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide

2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide (PubChem CID 92660878) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
PubChem CID92660878
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H31N3O3/c1-16-8-7-11-21(17(16)2)29-26(30)20-15-25(28-22-10-6-5-9-19(20)22)27-18-12-13-23(31-3)24(14-18)32-4/h5-6,9-10,12-17,21H,7-8,11H2,1-4H3,(H,27,28)(H,29,30)/t16-,17-,21+/m0/s1
InChIKeyRAERCKKJRQVVEU-XGHQBKJUSA-N
XLogP5.55
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide with MolForge

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Related Compounds

2-(3,4-dimethoxyanilino)-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 20854362
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 92660908
N-(2,3-dimethylcyclohexyl)-2-(2-methylanilino)quinoline-4-carboxamide
CID 20854511
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 92695624
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
2-(3,4-dimethoxyanilino)-N-(2-phenylethyl)quinoline-4-carboxamide
CID 15990753
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51695382
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide
CID 92654091
2-(2,4-dimethylanilino)-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 20854538
2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
CID 124772788
2-(4-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 22421378

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide (CID 92660878) is 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
The InChIKey is RAERCKKJRQVVEU-XGHQBKJUSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-16-8-7-11-21(17(16)2)29-26(30)20-15-25(28-22-10-6-5-9-19(20)22)27-18-12-13-23(31-3)24(14-18)32-4/h5-6,9-10,12-17,21H,7-8,11H2,1-4H3,(H,27,28)(H,29,30)/t16-,17-,21+/m0/s1.
What are the key properties of 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide is sourced from PubChem (CID 92660878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).