[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

C28H32ClNO4 — CID 3070425

IUPAC[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3CCCC[C@@H]3N3CCCCC3)cccc2c1=O.Cl
InChIInChI=1S/C28H31NO4.ClH/c1-19-25(30)21-13-10-14-22(27(21)33-26(19)20-11-4-2-5-12-20)28(31)32-24-16-7-6-15-23(24)29-17-8-3-9-18-29;/h2,4-5,10-14,23-24H,3,6-9,15-18H2,1H3;1H/t23-,24+;/m0./s1
InChIKeyYBKSHVOJUMUFDS-KZDWWKKTSA-N
MW482.02 g/mol
LogP6.14
Rot. Bonds4

About [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (PubChem CID 3070425) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
PubChem CID3070425
Molecular FormulaC28H32ClNO4
Molecular Weight482.02 g/mol
Exact Mass481.20
IUPAC Name[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3CCCC[C@@H]3N3CCCCC3)cccc2c1=O.Cl
InChIInChI=1S/C28H31NO4.ClH/c1-19-25(30)21-13-10-14-22(27(21)33-26(19)20-11-4-2-5-12-20)28(31)32-24-16-7-6-15-23(24)29-17-8-3-9-18-29;/h2,4-5,10-14,23-24H,3,6-9,15-18H2,1H3;1H/t23-,24+;/m0./s1
InChIKeyYBKSHVOJUMUFDS-KZDWWKKTSA-N
XLogP6.14
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The IUPAC name of [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (CID 3070425) is [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.
What is the SMILES notation for [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The canonical SMILES for [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3CCCC[C@@H]3N3CCCCC3)cccc2c1=O.Cl.
What is the InChIKey of [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The InChIKey is YBKSHVOJUMUFDS-KZDWWKKTSA-N. The full InChI is InChI=1S/C28H31NO4.ClH/c1-19-25(30)21-13-10-14-22(27(21)33-26(19)20-11-4-2-5-12-20)28(31)32-24-16-7-6-15-23(24)29-17-8-3-9-18-29;/h2,4-5,10-14,23-24H,3,6-9,15-18H2,1H3;1H/t23-,24+;/m0./s1.
What are the key properties of [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
[(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride has a molecular weight of 482.02 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-piperidin-1-ylcyclohexyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is sourced from PubChem (CID 3070425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).