N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide

C25H29N3O2 — CID 92654091

IUPACN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc23)cc1
InChIInChI=1S/C25H29N3O2/c1-16-7-6-10-23(17(16)2)28-25(29)22-15-26-24(21-9-5-4-8-20(21)22)27-18-11-13-19(30-3)14-12-18/h4-5,8-9,11-17,23H,6-7,10H2,1-3H3,(H,26,27)(H,28,29)/t16-,17-,23-/m0/s1
InChIKeyJLQFXTOIDISWGU-QQMNAOGKSA-N
MW403.53 g/mol
LogP5.54
Rot. Bonds5

About N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 92654091) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID92654091
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc23)cc1
InChIInChI=1S/C25H29N3O2/c1-16-7-6-10-23(17(16)2)28-25(29)22-15-26-24(21-9-5-4-8-20(21)22)27-18-11-13-19(30-3)14-12-18/h4-5,8-9,11-17,23H,6-7,10H2,1-3H3,(H,26,27)(H,28,29)/t16-,17-,23-/m0/s1
InChIKeyJLQFXTOIDISWGU-QQMNAOGKSA-N
XLogP5.54
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide with MolForge

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Related Compounds

1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
CID 92653125
N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide
CID 122174566
1-(methylamino)-N-(2-methylcyclopentyl)isoquinoline-4-carboxamide
CID 106771845
methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate
CID 126476831
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 92695624
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
CID 92660878
2-(3,4-dimethoxyanilino)-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 20854362
1-amino-N-(2,3-dimethylcyclopentyl)isoquinoline-4-carboxamide
CID 106772163
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 92660908
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
2-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119943682

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide (CID 92654091) is N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide is COc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc23)cc1.
What is the InChIKey of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is JLQFXTOIDISWGU-QQMNAOGKSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-7-6-10-23(17(16)2)28-25(29)22-15-26-24(21-9-5-4-8-20(21)22)27-18-11-13-19(30-3)14-12-18/h4-5,8-9,11-17,23H,6-7,10H2,1-3H3,(H,26,27)(H,28,29)/t16-,17-,23-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide?
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 92654091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).