(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C25H30N2O7 — CID 93149884

IUPAC(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C25H30N2O7/c1-14(2)26-24(28)18-12-27(25(29)15-6-7-19-20(8-15)34-13-33-19)11-17(18)16-9-21(30-3)23(32-5)22(10-16)31-4/h6-10,14,17-18H,11-13H2,1-5H3,(H,26,28)/t17-,18-/m1/s1
InChIKeyXHFMKOUNGSPADF-QZTJIDSGSA-N
MW470.52 g/mol
LogP2.82
Rot. Bonds7

About (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149884) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149884
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C25H30N2O7/c1-14(2)26-24(28)18-12-27(25(29)15-6-7-19-20(8-15)34-13-33-19)11-17(18)16-9-21(30-3)23(32-5)22(10-16)31-4/h6-10,14,17-18H,11-13H2,1-5H3,(H,26,28)/t17-,18-/m1/s1
InChIKeyXHFMKOUNGSPADF-QZTJIDSGSA-N
XLogP2.82
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)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

(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149849
(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149868
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680337
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclopropylmethyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826690
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826776

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149884) is (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XHFMKOUNGSPADF-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-14(2)26-24(28)18-12-27(25(29)15-6-7-19-20(8-15)34-13-33-19)11-17(18)16-9-21(30-3)23(32-5)22(10-16)31-4/h6-10,14,17-18H,11-13H2,1-5H3,(H,26,28)/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).