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

C25H32N2O4 — CID 93150504

IUPAC(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)NCC(C)C)c1
InChIInChI=1S/C25H32N2O4/c1-16(2)13-26-24(28)22-15-27(25(29)19-9-7-6-8-17(19)3)14-21(22)20-12-18(30-4)10-11-23(20)31-5/h6-12,16,21-22H,13-15H2,1-5H3,(H,26,28)/t21-,22+/m0/s1
InChIKeyBJMUZHJDITXKSV-FCHUYYIVSA-N
MW424.54 g/mol
LogP3.64
Rot. Bonds7

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

(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93150504) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93150504
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)NCC(C)C)c1
InChIInChI=1S/C25H32N2O4/c1-16(2)13-26-24(28)22-15-27(25(29)19-9-7-6-8-17(19)3)14-21(22)20-12-18(30-4)10-11-23(20)31-5/h6-12,16,21-22H,13-15H2,1-5H3,(H,26,28)/t21-,22+/m0/s1
InChIKeyBJMUZHJDITXKSV-FCHUYYIVSA-N
XLogP3.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150493
(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151778
4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150647
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 93150688

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93150504) is (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3C)C[C@H]2C(=O)NCC(C)C)c1.
What is the InChIKey of (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is BJMUZHJDITXKSV-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16(2)13-26-24(28)22-15-27(25(29)19-9-7-6-8-17(19)3)14-21(22)20-12-18(30-4)10-11-23(20)31-5/h6-12,16,21-22H,13-15H2,1-5H3,(H,26,28)/t21-,22+/m0/s1.
What are the key properties of (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).