(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

C21H23N3O4 — CID 146119745

IUPAC(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCOc1ccccc1NC(=O)N1C[C@@H]2[C@H](O)C(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C21H23N3O4/c1-28-18-10-6-5-9-16(18)22-21(27)23-12-15-17(13-23)24(20(26)19(15)25)11-14-7-3-2-4-8-14/h2-10,15,17,19,25H,11-13H2,1H3,(H,22,27)/t15-,17+,19-/m0/s1
InChIKeyGTFZKWMHZCJNAH-WDYCEAGBSA-N
MW381.43 g/mol
LogP1.93
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (PubChem CID 146119745) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
PubChem CID146119745
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCOc1ccccc1NC(=O)N1C[C@@H]2[C@H](O)C(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C21H23N3O4/c1-28-18-10-6-5-9-16(18)22-21(27)23-12-15-17(13-23)24(20(26)19(15)25)11-14-7-3-2-4-8-14/h2-10,15,17,19,25H,11-13H2,1H3,(H,22,27)/t15-,17+,19-/m0/s1
InChIKeyGTFZKWMHZCJNAH-WDYCEAGBSA-N
XLogP1.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-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,3aS,6aS)-1-benzyl-3-methoxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119803
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119732
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-N-(2-methoxyphenyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119881
1-benzyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110421891
methyl 4-[(2-methoxyphenyl)carbamoyl]morpholine-2-carboxylate
CID 78927066
4-N-benzyl-1-N-(2-methoxyphenyl)-4-methylpiperidine-1,4-dicarboxamide
CID 52998868
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669334
6-(hydroxymethyl)-N-(2-methoxyphenyl)-2,2-dimethylmorpholine-4-carboxamide
CID 114779055
(1R,2R,9S)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110195019
3-(4-fluorophenyl)sulfonyl-N-(2-methoxyphenyl)azetidine-1-carboxamide
CID 90593173
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (CID 146119745) is (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is COc1ccccc1NC(=O)N1C[C@@H]2[C@H](O)C(=O)N(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is GTFZKWMHZCJNAH-WDYCEAGBSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-18-10-6-5-9-16(18)22-21(27)23-12-15-17(13-23)24(20(26)19(15)25)11-14-7-3-2-4-8-14/h2-10,15,17,19,25H,11-13H2,1H3,(H,22,27)/t15-,17+,19-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146119745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).