(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide

C23H33FN4O2 — CID 155901074

IUPAC(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
SMILESCCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C23H33FN4O2/c1-4-28-21(29)19-14-26(13-16(2)3)15-20(19)23(28)9-11-27(12-10-23)22(30)25-18-7-5-17(24)6-8-18/h5-8,16,19-20H,4,9-15H2,1-3H3,(H,25,30)/t19-,20+/m0/s1
InChIKeyLBKUTCQIMKDJSE-VQTJNVASSA-N
MW416.54 g/mol
LogP3.26
Rot. Bonds4

About (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide

(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide (PubChem CID 155901074) has the molecular formula C23H33FN4O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
PubChem CID155901074
Molecular FormulaC23H33FN4O2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
SMILESCCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C23H33FN4O2/c1-4-28-21(29)19-14-26(13-16(2)3)15-20(19)23(28)9-11-27(12-10-23)22(30)25-18-7-5-17(24)6-8-18/h5-8,16,19-20H,4,9-15H2,1-3H3,(H,25,30)/t19-,20+/m0/s1
InChIKeyLBKUTCQIMKDJSE-VQTJNVASSA-N
XLogP3.26
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-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,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide (CID 155901074) is (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide is CCN1C(=O)[C@H]2CN(CC(C)C)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The InChIKey is LBKUTCQIMKDJSE-VQTJNVASSA-N. The full InChI is InChI=1S/C23H33FN4O2/c1-4-28-21(29)19-14-26(13-16(2)3)15-20(19)23(28)9-11-27(12-10-23)22(30)25-18-7-5-17(24)6-8-18/h5-8,16,19-20H,4,9-15H2,1-3H3,(H,25,30)/t19-,20+/m0/s1.
What are the key properties of (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 155901074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).