methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate

C19H24N2O2 — CID 126476831

IUPACmethyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(NC2CCCC(C)C2C)c2ccccc12
InChIInChI=1S/C19H24N2O2/c1-12-7-6-10-17(13(12)2)21-18-15-9-5-4-8-14(15)16(11-20-18)19(22)23-3/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,20,21)
InChIKeyWTVQYBGLIIDOEV-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.26
Rot. Bonds3

About methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate

methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate (PubChem CID 126476831) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate
PubChem CID126476831
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Namemethyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(NC2CCCC(C)C2C)c2ccccc12
InChIInChI=1S/C19H24N2O2/c1-12-7-6-10-17(13(12)2)21-18-15-9-5-4-8-14(15)16(11-20-18)19(22)23-3/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,20,21)
InChIKeyWTVQYBGLIIDOEV-UHFFFAOYSA-N
XLogP4.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.26
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
1-(methylamino)-N-(2-methylcyclopentyl)isoquinoline-4-carboxamide
CID 106771845
methyl 2-[(2-methylcyclohexyl)amino]pyridine-3-carboxylate
CID 60722333
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
CID 92653125
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
5-amino-6-[(2,3-dimethylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 81439560
methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate
CID 22581206
methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate
CID 22330783
3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80510774
methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate (CID 126476831) is methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate is COC(=O)c1cnc(NC2CCCC(C)C2C)c2ccccc12.
What is the InChIKey of methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate?
The InChIKey is WTVQYBGLIIDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12-7-6-10-17(13(12)2)21-18-15-9-5-4-8-14(15)16(11-20-18)19(22)23-3/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate?
methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,3-dimethylcyclohexyl)amino]isoquinoline-4-carboxylate is sourced from PubChem (CID 126476831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).