(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide

C20H28N4O2 — CID 125243136

IUPAC(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H]2CN(CCN3CCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C20H28N4O2/c25-19-18-15-24(20(26)21-12-16-6-2-1-3-7-16)14-17(18)13-23(19)11-10-22-8-4-5-9-22/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,26)/t17-,18+/m0/s1
InChIKeyWJLMSOZCDYKYSS-ZWKOTPCHSA-N
MW356.47 g/mol
LogP1.38
Rot. Bonds5

About (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide

(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 125243136) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID125243136
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H]2CN(CCN3CCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C20H28N4O2/c25-19-18-15-24(20(26)21-12-16-6-2-1-3-7-16)14-17(18)13-23(19)11-10-22-8-4-5-9-22/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,26)/t17-,18+/m0/s1
InChIKeyWJLMSOZCDYKYSS-ZWKOTPCHSA-N
XLogP1.38
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide (CID 125243136) is (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide is O=C(NCc1ccccc1)N1C[C@@H]2CN(CCN3CCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is WJLMSOZCDYKYSS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-19-18-15-24(20(26)21-12-16-6-2-1-3-7-16)14-17(18)13-23(19)11-10-22-8-4-5-9-22/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,26)/t17-,18+/m0/s1.
What are the key properties of (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide?
(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 125243136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).