[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone

C28H35ClN2O — CID 57433192

IUPAC[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN2O/c29-24-16-13-22(14-17-24)26-11-6-7-19-30(26)20-25-18-15-21-8-4-5-12-27(21)31(25)28(32)23-9-2-1-3-10-23/h4-5,8,12-14,16-17,23,25-26H,1-3,6-7,9-11,15,18-20H2
InChIKeyKIXYPTHAQMLKKL-UHFFFAOYSA-N
MW451.05 g/mol
LogP6.80
Rot. Bonds4

About [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone

[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone (PubChem CID 57433192) has the molecular formula C28H35ClN2O and a molecular weight of 451.05 g/mol. Its IUPAC name is [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone
PubChem CID57433192
Molecular FormulaC28H35ClN2O
Molecular Weight451.05 g/mol
Exact Mass450.24
IUPAC Name[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN2O/c29-24-16-13-22(14-17-24)26-11-6-7-19-30(26)20-25-18-15-21-8-4-5-12-27(21)31(25)28(32)23-9-2-1-3-10-23/h4-5,8,12-14,16-17,23,25-26H,1-3,6-7,9-11,15,18-20H2
InChIKeyKIXYPTHAQMLKKL-UHFFFAOYSA-N
XLogP6.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone?
The IUPAC name of [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone (CID 57433192) is [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCCCC1c1ccc(Cl)cc1.
What is the InChIKey of [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone?
The InChIKey is KIXYPTHAQMLKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O/c29-24-16-13-22(14-17-24)26-11-6-7-19-30(26)20-25-18-15-21-8-4-5-12-27(21)31(25)28(32)23-9-2-1-3-10-23/h4-5,8,12-14,16-17,23,25-26H,1-3,6-7,9-11,15,18-20H2.
What are the key properties of [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone?
[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone has a molecular weight of 451.05 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 57433192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).