[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

C25H29ClN2O4 — CID 42681559

IUPAC[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(OC)c(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H29ClN2O4/c1-31-19-9-10-23(32-2)20(14-19)21-15-28(24(29)17-7-6-8-18(26)13-17)16-22(21)25(30)27-11-4-3-5-12-27/h6-10,13-14,21-22H,3-5,11-12,15-16H2,1-2H3
InChIKeyMRYYTGXIGIZNIT-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.23
Rot. Bonds5

About [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone

[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 42681559) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
PubChem CID42681559
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(OC)c(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H29ClN2O4/c1-31-19-9-10-23(32-2)20(14-19)21-15-28(24(29)17-7-6-8-18(26)13-17)16-22(21)25(30)27-11-4-3-5-12-27/h6-10,13-14,21-22H,3-5,11-12,15-16H2,1-2H3
InChIKeyMRYYTGXIGIZNIT-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154903
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154886
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 93153864
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993
[(3S,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154894
[(3R,4R)-1-(3-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93148856
[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93154383
(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154199
1-[(3S,4R)-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 93153820

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone (CID 42681559) is [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is COc1ccc(OC)c(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)N2CCCCC2)c1.
What is the InChIKey of [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is MRYYTGXIGIZNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-31-19-9-10-23(32-2)20(14-19)21-15-28(24(29)17-7-6-8-18(26)13-17)16-22(21)25(30)27-11-4-3-5-12-27/h6-10,13-14,21-22H,3-5,11-12,15-16H2,1-2H3.
What are the key properties of [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone?
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 456.97 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42681559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).