[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C32H35Cl2N3O6 — CID 42680661

IUPAC[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C32H35Cl2N3O6/c1-40-27-8-6-5-7-26(27)35-11-13-36(14-12-35)32(39)24-19-37(31(38)22-10-9-21(33)17-25(22)34)18-23(24)20-15-28(41-2)30(43-4)29(16-20)42-3/h5-10,15-17,23-24H,11-14,18-19H2,1-4H3
InChIKeyIBWNOSXGUXUZOQ-UHFFFAOYSA-N
MW628.55 g/mol
LogP5.23
Rot. Bonds8

About [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42680661) has the molecular formula C32H35Cl2N3O6 and a molecular weight of 628.55 g/mol. Its IUPAC name is [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID42680661
Molecular FormulaC32H35Cl2N3O6
Molecular Weight628.55 g/mol
Exact Mass627.19
IUPAC Name[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C32H35Cl2N3O6/c1-40-27-8-6-5-7-26(27)35-11-13-36(14-12-35)32(39)24-19-37(31(38)22-10-9-21(33)17-25(22)34)18-23(24)20-15-28(41-2)30(43-4)29(16-20)42-3/h5-10,15-17,23-24H,11-14,18-19H2,1-4H3
InChIKeyIBWNOSXGUXUZOQ-UHFFFAOYSA-N
XLogP5.23
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93150211
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
1-(2,4-dichlorobenzoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680682
[(3S,4R)-1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93150155
[(3R,4R)-1-(3-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 98184874
[1-(2-fluorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42826342
[(3S,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154894
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680503
(7-chloroisoquinolin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 134091245
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 42680661) is [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is IBWNOSXGUXUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N3O6/c1-40-27-8-6-5-7-26(27)35-11-13-36(14-12-35)32(39)24-19-37(31(38)22-10-9-21(33)17-25(22)34)18-23(24)20-15-28(41-2)30(43-4)29(16-20)42-3/h5-10,15-17,23-24H,11-14,18-19H2,1-4H3.
What are the key properties of [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 628.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42680661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).