(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

C23H32ClN3O2 — CID 131679519

IUPAC(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccccc4Cl)CC3)[C@H]2C1
InChIInChI=1S/C23H32ClN3O2/c1-3-16(2)13-26-14-18-19(15-26)23(25-22(18)29)8-10-27(11-9-23)21(28)12-17-6-4-5-7-20(17)24/h4-7,16,18-19H,3,8-15H2,1-2H3,(H,25,29)/t16?,18-,19+/m1/s1
InChIKeyVUQZLOHMPPDKCW-VITQDTLGSA-N
MW417.98 g/mol
LogP2.97
Rot. Bonds5

About (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one

(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (PubChem CID 131679519) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
PubChem CID131679519
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
SMILESCCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccccc4Cl)CC3)[C@H]2C1
InChIInChI=1S/C23H32ClN3O2/c1-3-16(2)13-26-14-18-19(15-26)23(25-22(18)29)8-10-27(11-9-23)21(28)12-17-6-4-5-7-20(17)24/h4-7,16,18-19H,3,8-15H2,1-2H3,(H,25,29)/t16?,18-,19+/m1/s1
InChIKeyVUQZLOHMPPDKCW-VITQDTLGSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one 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 (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The IUPAC name of (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one (CID 131679519) is (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one.
What is the SMILES notation for (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The canonical SMILES for (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is CCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccccc4Cl)CC3)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
The InChIKey is VUQZLOHMPPDKCW-VITQDTLGSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-3-16(2)13-26-14-18-19(15-26)23(25-22(18)29)8-10-27(11-9-23)21(28)12-17-6-4-5-7-20(17)24/h4-7,16,18-19H,3,8-15H2,1-2H3,(H,25,29)/t16?,18-,19+/m1/s1.
What are the key properties of (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one?
(3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one has a molecular weight of 417.98 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1'-[2-(2-chlorophenyl)acetyl]-5-(2-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one is sourced from PubChem (CID 131679519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).