[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone

C26H31ClN2O3 — CID 60589395

IUPAC[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCCC2c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H31ClN2O3/c1-17-6-7-20(15-18(17)2)23-5-4-12-29(23)25(30)19-10-13-28(14-11-19)26(31)22-16-21(27)8-9-24(22)32-3/h6-9,15-16,19,23H,4-5,10-14H2,1-3H3
InChIKeyMUMLUOJPNMFQRE-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.18
Rot. Bonds4

About [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone

[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 60589395) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone
PubChem CID60589395
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCCC2c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H31ClN2O3/c1-17-6-7-20(15-18(17)2)23-5-4-12-29(23)25(30)19-10-13-28(14-11-19)26(31)22-16-21(27)8-9-24(22)32-3/h6-9,15-16,19,23H,4-5,10-14H2,1-3H3
InChIKeyMUMLUOJPNMFQRE-UHFFFAOYSA-N
XLogP5.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764495
[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551226
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897655
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
[1-(4-chlorobenzoyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 134024017
2-[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55622870
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone (CID 60589395) is [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N2CCCC2c2ccc(C)c(C)c2)CC1.
What is the InChIKey of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is MUMLUOJPNMFQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-17-6-7-20(15-18(17)2)23-5-4-12-29(23)25(30)19-10-13-28(14-11-19)26(31)22-16-21(27)8-9-24(22)32-3/h6-9,15-16,19,23H,4-5,10-14H2,1-3H3.
What are the key properties of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone?
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 455.00 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 60589395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).