(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide

C21H29ClN4O2 — CID 125228262

IUPAC(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
SMILESCC(C)CN1C[C@@H]2[C@@H](C1)C(=O)NC21CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN4O2/c1-14(2)11-25-12-17-18(13-25)21(24-19(17)27)7-9-26(10-8-21)20(28)23-16-5-3-15(22)4-6-16/h3-6,14,17-18H,7-13H2,1-2H3,(H,23,28)(H,24,27)/t17-,18-/m1/s1
InChIKeyHJPQJGOHPAPDKY-QZTJIDSGSA-N
MW404.94 g/mol
LogP3.04
Rot. Bonds3

About (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide

(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide (PubChem CID 125228262) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
PubChem CID125228262
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
SMILESCC(C)CN1C[C@@H]2[C@@H](C1)C(=O)NC21CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H29ClN4O2/c1-14(2)11-25-12-17-18(13-25)21(24-19(17)27)7-9-26(10-8-21)20(28)23-16-5-3-15(22)4-6-16/h3-6,14,17-18H,7-13H2,1-2H3,(H,23,28)(H,24,27)/t17-,18-/m1/s1
InChIKeyHJPQJGOHPAPDKY-QZTJIDSGSA-N
XLogP3.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide (CID 125228262) is (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide is CC(C)CN1C[C@@H]2[C@@H](C1)C(=O)NC21CCN(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is HJPQJGOHPAPDKY-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-14(2)11-25-12-17-18(13-25)21(24-19(17)27)7-9-26(10-8-21)20(28)23-16-5-3-15(22)4-6-16/h3-6,14,17-18H,7-13H2,1-2H3,(H,23,28)(H,24,27)/t17-,18-/m1/s1.
What are the key properties of (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide?
(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 404.94 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 125228262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).