[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate

C20H25NO2 — CID 139086380

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H25NO2/c1-13(2)16-10-8-14(3)12-19(16)23-20(22)18-11-9-15-6-4-5-7-17(15)21-18/h4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3/t14-,16+,19-/m1/s1
InChIKeyYTZZBJLSWBGWHM-SIXWZSSISA-N
MW311.43 g/mol
LogP4.85
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate (PubChem CID 139086380) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate
PubChem CID139086380
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H25NO2/c1-13(2)16-10-8-14(3)12-19(16)23-20(22)18-11-9-15-6-4-5-7-17(15)21-18/h4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3/t14-,16+,19-/m1/s1
InChIKeyYTZZBJLSWBGWHM-SIXWZSSISA-N
XLogP4.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate (CID 139086380) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate?
The InChIKey is YTZZBJLSWBGWHM-SIXWZSSISA-N. The full InChI is InChI=1S/C20H25NO2/c1-13(2)16-10-8-14(3)12-19(16)23-20(22)18-11-9-15-6-4-5-7-17(15)21-18/h4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3/t14-,16+,19-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] quinoline-2-carboxylate is sourced from PubChem (CID 139086380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).