2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone

C23H25ClN2O2 — CID 33335069

IUPAC2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H25ClN2O2/c24-21-7-5-17(6-8-21)15-22(27)25-12-10-19(11-13-25)23(28)26-14-9-18-3-1-2-4-20(18)16-26/h1-8,19H,9-16H2
InChIKeyBIKIRBQNRGXORX-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone (PubChem CID 33335069) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
PubChem CID33335069
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H25ClN2O2/c24-21-7-5-17(6-8-21)15-22(27)25-12-10-19(11-13-25)23(28)26-14-9-18-3-1-2-4-20(18)16-26/h1-8,19H,9-16H2
InChIKeyBIKIRBQNRGXORX-UHFFFAOYSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 94062326
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50807824
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
2-(4-chlorophenyl)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 119287935
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 38385321

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone (CID 33335069) is 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is BIKIRBQNRGXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-21-7-5-17(6-8-21)15-22(27)25-12-10-19(11-13-25)23(28)26-14-9-18-3-1-2-4-20(18)16-26/h1-8,19H,9-16H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 396.92 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 33335069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).