(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide

C29H32N2O4 — CID 93153939

IUPAC(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C29H32N2O4/c1-20-10-12-22(13-11-20)28(32)31-18-25(24-16-23(34-3)14-15-27(24)35-4)26(19-31)29(33)30(2)17-21-8-6-5-7-9-21/h5-16,25-26H,17-19H2,1-4H3/t25-,26+/m0/s1
InChIKeyNDXYTDFUFOVGKU-IZZNHLLZSA-N
MW472.59 g/mol
LogP4.53
Rot. Bonds7

About (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide

(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93153939) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93153939
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C29H32N2O4/c1-20-10-12-22(13-11-20)28(32)31-18-25(24-16-23(34-3)14-15-27(24)35-4)26(19-31)29(33)30(2)17-21-8-6-5-7-9-21/h5-16,25-26H,17-19H2,1-4H3/t25-,26+/m0/s1
InChIKeyNDXYTDFUFOVGKU-IZZNHLLZSA-N
XLogP4.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-benzyl-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 93153953
4-(2,5-dimethoxyphenyl)-N-ethyl-1-(4-methoxybenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 42681611
(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93153926
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 42826669
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
[1-benzoyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681551
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150584
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93153939) is (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is NDXYTDFUFOVGKU-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-20-10-12-22(13-11-20)28(32)31-18-25(24-16-23(34-3)14-15-27(24)35-4)26(19-31)29(33)30(2)17-21-8-6-5-7-9-21/h5-16,25-26H,17-19H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93153939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).