(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

C21H29N3O4S — CID 97439285

IUPAC(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)c4ccccc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C21H29N3O4S/c1-22-19(26)21-9-8-20(17(21)14-24(15-21)29(2,27)28)10-12-23(13-11-20)18(25)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,22,26)/t17-,21+/m0/s1
InChIKeyPCAJJZAJXDLHNJ-LAUBAEHRSA-N
MW419.55 g/mol
LogP1.33
Rot. Bonds3

About (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 97439285) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID97439285
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)c4ccccc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C21H29N3O4S/c1-22-19(26)21-9-8-20(17(21)14-24(15-21)29(2,27)28)10-12-23(13-11-20)18(25)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,22,26)/t17-,21+/m0/s1
InChIKeyPCAJJZAJXDLHNJ-LAUBAEHRSA-N
XLogP1.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide with MolForge

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Related Compounds

(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439288
(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439292
(3aR,6aR)-2-acetyl-N-methyl-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801264
(3aS,6aS)-2-acetyl-N-methyl-1'-(thiophene-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439338
(3aS,6aS)-2-acetyl-1'-(furan-2-carbonyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97360301
(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439309
(3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155856908
(3aS,6aS)-1'-(dimethylsulfamoyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155878000
(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155871020
(3aS,6aS)-1'-(3-methoxybenzoyl)-2-methyl-N-(2-methylpropyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439408
(3aS,6aS)-1-N'-(4-chlorophenyl)-3a-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155837751
(3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155871913

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 97439285) is (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CNC(=O)[C@@]12CCC3(CCN(C(=O)c4ccccc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2.
What is the InChIKey of (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is PCAJJZAJXDLHNJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-22-19(26)21-9-8-20(17(21)14-24(15-21)29(2,27)28)10-12-23(13-11-20)18(25)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,22,26)/t17-,21+/m0/s1.
What are the key properties of (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 97439285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).