[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C25H29ClN2O4 — CID 134024017

IUPAC[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C25H29ClN2O4/c1-31-22-12-9-18(15-23(22)32-2)21-6-4-14-28(21)25(30)19-5-3-13-27(16-19)24(29)17-7-10-20(26)11-8-17/h7-12,15,19,21H,3-6,13-14,16H2,1-2H3
InChIKeyQODUEXDZNVEDCA-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.57
Rot. Bonds5

About [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 134024017) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID134024017
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C25H29ClN2O4/c1-31-22-12-9-18(15-23(22)32-2)21-6-4-14-28(21)25(30)19-5-3-13-27(16-19)24(29)17-7-10-20(26)11-8-17/h7-12,15,19,21H,3-6,13-14,16H2,1-2H3
InChIKeyQODUEXDZNVEDCA-UHFFFAOYSA-N
XLogP4.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 32820227
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]methanone
CID 30839694
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587858
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587857
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
(3S)-1-(4-chlorobenzoyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 26735004
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 60589395
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 93076688

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 134024017) is [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(C2CCCN2C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1OC.
What is the InChIKey of [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is QODUEXDZNVEDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-31-22-12-9-18(15-23(22)32-2)21-6-4-14-28(21)25(30)19-5-3-13-27(16-19)24(29)17-7-10-20(26)11-8-17/h7-12,15,19,21H,3-6,13-14,16H2,1-2H3.
What are the key properties of [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 456.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134024017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).