3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid

C20H25ClN2O2 — CID 90027780

IUPAC3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid
SMILESCC(C)(C)C1CCC(Nc2ncc3ccc(C(=O)O)cc3c2Cl)CC1
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)14-6-8-15(9-7-14)23-18-17(21)16-10-12(19(24)25)4-5-13(16)11-22-18/h4-5,10-11,14-15H,6-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyNFOQVYAGQSVNSE-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.60
Rot. Bonds3

About 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid

3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid (PubChem CID 90027780) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid
PubChem CID90027780
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid
SMILESCC(C)(C)C1CCC(Nc2ncc3ccc(C(=O)O)cc3c2Cl)CC1
InChIInChI=1S/C20H25ClN2O2/c1-20(2,3)14-6-8-15(9-7-14)23-18-17(21)16-10-12(19(24)25)4-5-13(16)11-22-18/h4-5,10-11,14-15H,6-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyNFOQVYAGQSVNSE-UHFFFAOYSA-N
XLogP5.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate
CID 90029440
4-[(4-tert-butylcyclohexyl)amino]benzoic acid
CID 43139224
3-[6-[(4-tert-butylcyclohexyl)amino]-5-chloro-3-pyridinyl]prop-2-enoic acid
CID 68964926
ethyl 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carboxylate
CID 68966974
3-(cyclopropylamino)-1,2-benzothiazole-5-carboxylic acid
CID 83841475
5-chloro-6-[(4-methylcycloheptyl)amino]pyridine-3-carboxylic acid
CID 114100429
5-(cyclopropylamino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 58485250
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 157271467
4-[(4-tert-butylcyclohexyl)amino]-N-methylbenzamide
CID 43683594
8-chloro-7-hydroxy-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 137241065
5-(cyclopropylamino)-3-[2-(2-hydroxyethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 143638382

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid (CID 90027780) is 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid is CC(C)(C)C1CCC(Nc2ncc3ccc(C(=O)O)cc3c2Cl)CC1.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid?
The InChIKey is NFOQVYAGQSVNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-20(2,3)14-6-8-15(9-7-14)23-18-17(21)16-10-12(19(24)25)4-5-13(16)11-22-18/h4-5,10-11,14-15H,6-9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid?
3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid has a molecular weight of 360.89 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 90027780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).