N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide

C24H27N3O2 — CID 122174566

IUPACN-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)N(C)C3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C24H27N3O2/c1-27(18-8-4-3-5-9-18)24(28)22-16-25-23(21-11-7-6-10-20(21)22)26-17-12-14-19(29-2)15-13-17/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,25,26)
InChIKeyGPNLZUSPDMUHCT-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.39
Rot. Bonds5

About N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide

N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide (PubChem CID 122174566) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide
PubChem CID122174566
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC NameN-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)N(C)C3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C24H27N3O2/c1-27(18-8-4-3-5-9-18)24(28)22-16-25-23(21-11-7-6-10-20(21)22)26-17-12-14-19(29-2)15-13-17/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,25,26)
InChIKeyGPNLZUSPDMUHCT-UHFFFAOYSA-N
XLogP5.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-1-(4-methoxyanilino)isoquinoline-4-carboxamide
CID 92654091
N-cyclopentyl-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 30394493
1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
N-cycloheptyl-2-cyclopropyl-N-methylquinoline-4-carboxamide
CID 55469564
N-cyclohexyl-N-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)benzamide
CID 154775138
N-cyclohexyl-N-methyl-1-oxoisochromene-4-carboxamide
CID 15996026
N-cyclohexyl-2-[(2-methoxybenzoyl)amino]-N-methylbenzamide
CID 4938981
2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 2302400
2-bromo-N-cycloheptyl-N-methylbenzamide
CID 43409214
N-cyclohexyl-4-(2-methoxy-4-methylphenoxy)-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 42670184
2-chloro-N-cycloheptyl-N-methylpyridine-3-carboxamide
CID 43409219
ethyl 1-anilinoisoquinoline-4-carboxylate
CID 46358338

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide?
The IUPAC name of N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide (CID 122174566) is N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide is COc1ccc(Nc2ncc(C(=O)N(C)C3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide?
The InChIKey is GPNLZUSPDMUHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-27(18-8-4-3-5-9-18)24(28)22-16-25-23(21-11-7-6-10-20(21)22)26-17-12-14-19(29-2)15-13-17/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,25,26).
What are the key properties of N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide?
N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(4-methoxyanilino)-N-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 122174566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).