(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

C20H27N3O3S — CID 97439338

IUPAC(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
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)c4ccsc4)CC3)[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C20H27N3O3S/c1-14(24)23-11-16-19(4-5-20(16,13-23)18(26)21-2)6-8-22(9-7-19)17(25)15-3-10-27-12-15/h3,10,12,16H,4-9,11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
InChIKeyPIVBDNXIBGROPB-OXJNMPFZSA-N
MW389.52 g/mol
LogP1.98
Rot. Bonds2

About (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

(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 (PubChem CID 97439338) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97439338
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(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
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)c4ccsc4)CC3)[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C20H27N3O3S/c1-14(24)23-11-16-19(4-5-20(16,13-23)18(26)21-2)6-8-22(9-7-19)17(25)15-3-10-27-12-15/h3,10,12,16H,4-9,11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
InChIKeyPIVBDNXIBGROPB-OXJNMPFZSA-N
XLogP1.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone
CID 97360339
(3aR,6aR)-2-acetyl-N-methyl-1'-[(5-methylthiophen-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124798077
(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)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439285
(3aS,6aS)-2-acetyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439335
(3aS,6aS)-2-acetyl-1-N'-methyl-3a-N-(2-methylpropyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439350
(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 124951956
(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)-2-acetyl-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439348
(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124804870
1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155858043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@]12CCC3(CCN(C(=O)c4ccsc4)CC3)[C@@H]1CN(C(C)=O)C2.
What is the InChIKey of (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?
The InChIKey is PIVBDNXIBGROPB-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(24)23-11-16-19(4-5-20(16,13-23)18(26)21-2)6-8-22(9-7-19)17(25)15-3-10-27-12-15/h3,10,12,16H,4-9,11,13H2,1-2H3,(H,21,26)/t16-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.52 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97439338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).