1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide

C25H28ClN3O — CID 92653125

IUPAC1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc23)cc1Cl
InChIInChI=1S/C25H28ClN3O/c1-15-7-6-10-23(17(15)3)29-25(30)21-14-27-24(20-9-5-4-8-19(20)21)28-18-12-11-16(2)22(26)13-18/h4-5,8-9,11-15,17,23H,6-7,10H2,1-3H3,(H,27,28)(H,29,30)/t15-,17-,23-/m1/s1
InChIKeyIBDDGECDDMPPEI-QDOIMOTRSA-N
MW421.97 g/mol
LogP6.49
Rot. Bonds4

About 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide

1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide (PubChem CID 92653125) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
PubChem CID92653125
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc23)cc1Cl
InChIInChI=1S/C25H28ClN3O/c1-15-7-6-10-23(17(15)3)29-25(30)21-14-27-24(20-9-5-4-8-19(20)21)28-18-12-11-16(2)22(26)13-18/h4-5,8-9,11-15,17,23H,6-7,10H2,1-3H3,(H,27,28)(H,29,30)/t15-,17-,23-/m1/s1
InChIKeyIBDDGECDDMPPEI-QDOIMOTRSA-N
XLogP6.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide
CID 92654091
1-(methylamino)-N-(2-methylcyclopentyl)isoquinoline-4-carboxamide
CID 106771845
N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
CID 22334443
4-N-(3-chloro-4-methylphenyl)-1-N-cyclohexylisoquinoline-1,4-dicarboxamide
CID 15995078
methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate
CID 126476831
1-amino-N-(2,3-dimethylcyclopentyl)isoquinoline-4-carboxamide
CID 106772163
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
N-(2,3-dimethylcyclohexyl)-2-(2-methylanilino)quinoline-4-carboxamide
CID 20854511
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 22334363
2-(3,4-dimethoxyanilino)-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 20854362
2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
CID 92660878
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]pyridine-2-carboxamide
CID 11919862

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide (CID 92653125) is 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide is Cc1ccc(Nc2ncc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide?
The InChIKey is IBDDGECDDMPPEI-QDOIMOTRSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-15-7-6-10-23(17(15)3)29-25(30)21-14-27-24(20-9-5-4-8-19(20)21)28-18-12-11-16(2)22(26)13-18/h4-5,8-9,11-15,17,23H,6-7,10H2,1-3H3,(H,27,28)(H,29,30)/t15-,17-,23-/m1/s1.
What are the key properties of 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide?
1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide has a molecular weight of 421.97 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 92653125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).