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

C24H27ClN2O4 — CID 93154886

IUPAC[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C24H27ClN2O4/c1-30-18-9-10-19(22(13-18)31-2)20-14-27(23(28)16-5-7-17(25)8-6-16)15-21(20)24(29)26-11-3-4-12-26/h5-10,13,20-21H,3-4,11-12,14-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyHWKJYNYKKWXPEL-NHCUHLMSSA-N
MW442.94 g/mol
LogP3.84
Rot. Bonds5

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

[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 93154886) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID93154886
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCC2)c(OC)c1
InChIInChI=1S/C24H27ClN2O4/c1-30-18-9-10-19(22(13-18)31-2)20-14-27(23(28)16-5-7-17(25)8-6-16)15-21(20)24(29)26-11-3-4-12-26/h5-10,13,20-21H,3-4,11-12,14-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyHWKJYNYKKWXPEL-NHCUHLMSSA-N
XLogP3.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.84
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
[(3S,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154894
[1-(2-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42681993
[(3S,4S)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93154383
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
cyclopentyl-[(3R,4R)-3-(2,4-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methanone
CID 93154878
[4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 86771877
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
[(3R,4R)-1-(3-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93148856
N-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42681947

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 93154886) is [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is COc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCCC2)c(OC)c1.
What is the InChIKey of [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HWKJYNYKKWXPEL-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-30-18-9-10-19(22(13-18)31-2)20-14-27(23(28)16-5-7-17(25)8-6-16)15-21(20)24(29)26-11-3-4-12-26/h5-10,13,20-21H,3-4,11-12,14-15H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.94 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 93154886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).