3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C24H27ClN2O2 — CID 91913415

IUPAC3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C24H27ClN2O2/c25-22-8-4-3-7-21(22)24(29)26-14-11-18(12-15-26)9-10-23(28)27-16-13-19-5-1-2-6-20(19)17-27/h1-8,18H,9-17H2
InChIKeyZMLBQZAMSGMTQG-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.56
Rot. Bonds4

About 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 91913415) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID91913415
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C24H27ClN2O2/c25-22-8-4-3-7-21(22)24(29)26-14-11-18(12-15-26)9-10-23(28)27-16-13-19-5-1-2-6-20(19)17-27/h1-8,18H,9-17H2
InChIKeyZMLBQZAMSGMTQG-UHFFFAOYSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Related Compounds

(4R)-4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidine-1-carbonyl]imidazolidin-2-one
CID 97276683
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride
CID 154899757
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46295282
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]propan-1-one
CID 74229715
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 62211445
3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 91913355
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 81265149
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 91913415) is 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is ZMLBQZAMSGMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c25-22-8-4-3-7-21(22)24(29)26-14-11-18(12-15-26)9-10-23(28)27-16-13-19-5-1-2-6-20(19)17-27/h1-8,18H,9-17H2.
What are the key properties of 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 410.95 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 91913415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).