(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate

C17H18ClNO2 — CID 60642151

IUPAC(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
SMILESCC1CCC(OC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C17H18ClNO2/c1-11-6-8-12(9-7-11)21-17(20)14-10-16(18)19-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3
InChIKeyWQNBLCAUCUFUDM-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.62
Rot. Bonds2

About (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate

(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate (PubChem CID 60642151) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
PubChem CID60642151
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
SMILESCC1CCC(OC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C17H18ClNO2/c1-11-6-8-12(9-7-11)21-17(20)14-10-16(18)19-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3
InChIKeyWQNBLCAUCUFUDM-UHFFFAOYSA-N
XLogP4.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-methylcyclohexyl) 4-chloroquinoline-2-carboxylate
CID 63841179
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009944
(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate
CID 106994582
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009468
(2-chloroquinolin-4-yl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 43319697
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849352
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009952
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351
thietan-3-yl 2-methylquinoline-4-carboxylate
CID 167776561
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate (CID 60642151) is (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate is CC1CCC(OC(=O)c2cc(Cl)nc3ccccc23)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate?
The InChIKey is WQNBLCAUCUFUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-6-8-12(9-7-11)21-17(20)14-10-16(18)19-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate?
(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate has a molecular weight of 303.79 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 60642151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).