(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

C23H27ClN2O5 — CID 93154114

IUPAC(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H27ClN2O5/c1-29-10-9-25-22(27)20-14-26(23(28)15-5-4-6-16(24)11-15)13-19(20)18-8-7-17(30-2)12-21(18)31-3/h4-8,11-12,19-20H,9-10,13-14H2,1-3H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyQPTJONVTLUCATJ-WOJBJXKFSA-N
MW446.93 g/mol
LogP2.98
Rot. Bonds8

About (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 93154114) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID93154114
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H27ClN2O5/c1-29-10-9-25-22(27)20-14-26(23(28)15-5-4-6-16(24)11-15)13-19(20)18-8-7-17(30-2)12-21(18)31-3/h4-8,11-12,19-20H,9-10,13-14H2,1-3H3,(H,25,27)/t19-,20-/m1/s1
InChIKeyQPTJONVTLUCATJ-WOJBJXKFSA-N
XLogP2.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93152229
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154199
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42830404
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
[(3R,4R)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154903

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 93154114) is (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is QPTJONVTLUCATJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-29-10-9-25-22(27)20-14-26(23(28)15-5-4-6-16(24)11-15)13-19(20)18-8-7-17(30-2)12-21(18)31-3/h4-8,11-12,19-20H,9-10,13-14H2,1-3H3,(H,25,27)/t19-,20-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 446.93 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).