1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid

C17H20N2O2 — CID 43370641

IUPAC1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
SMILESCC1CCCC(Nc2nc(C(=O)O)cc3ccccc23)C1
InChIInChI=1S/C17H20N2O2/c1-11-5-4-7-13(9-11)18-16-14-8-3-2-6-12(14)10-15(19-16)17(20)21/h2-3,6,8,10-11,13H,4-5,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyZRGCBBSIPKBHJE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.92
Rot. Bonds3

About 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid

1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid (PubChem CID 43370641) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
PubChem CID43370641
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
SMILESCC1CCCC(Nc2nc(C(=O)O)cc3ccccc23)C1
InChIInChI=1S/C17H20N2O2/c1-11-5-4-7-13(9-11)18-16-14-8-3-2-6-12(14)10-15(19-16)17(20)21/h2-3,6,8,10-11,13H,4-5,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyZRGCBBSIPKBHJE-UHFFFAOYSA-N
XLogP3.92
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid
CID 80715173
2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 43317156
3-methyl-N-(3-methylcyclohexyl)quinolin-2-amine
CID 63535243
2-methyl-N-(3-methylcyclohexyl)quinolin-4-amine
CID 43428308
5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 63537993
5-amino-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 114047011
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
CID 54882410
methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
CID 43343317
1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
CID 62641881
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
CID 115560176
3-(phthalazin-1-ylamino)cyclopentane-1-carboxylic acid
CID 66030980

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid (CID 43370641) is 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid is CC1CCCC(Nc2nc(C(=O)O)cc3ccccc23)C1.
What is the InChIKey of 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is ZRGCBBSIPKBHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-5-4-7-13(9-11)18-16-14-8-3-2-6-12(14)10-15(19-16)17(20)21/h2-3,6,8,10-11,13H,4-5,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid?
1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43370641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).