(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

C21H31N3O2S — CID 124798077

IUPAC(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
SMILESCNC(=O)[C@]12CCC3(CCN(Cc4ccc(C)s4)CC3)[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C21H31N3O2S/c1-15-4-5-17(27-15)12-23-10-8-20(9-11-23)6-7-21(19(26)22-3)14-24(16(2)25)13-18(20)21/h4-5,18H,6-14H2,1-3H3,(H,22,26)/t18-,21+/m1/s1
InChIKeyCJABJPXRZYPBAV-NQIIRXRSSA-N
MW389.57 g/mol
LogP2.64
Rot. Bonds3

About (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

(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 (PubChem CID 124798077) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124798077
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(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
SMILESCNC(=O)[C@]12CCC3(CCN(Cc4ccc(C)s4)CC3)[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C21H31N3O2S/c1-15-4-5-17(27-15)12-23-10-8-20(9-11-23)6-7-21(19(26)22-3)14-24(16(2)25)13-18(20)21/h4-5,18H,6-14H2,1-3H3,(H,22,26)/t18-,21+/m1/s1
InChIKeyCJABJPXRZYPBAV-NQIIRXRSSA-N
XLogP2.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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-acetyl-N-methyl-1'-(thiophene-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439338
(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-1'-(cyclopropylmethyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155847439
[(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830318
(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
ethyl (3aS,8aR)-2-acetyl-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378747
1-[(6R)-4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 97372389
(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
(5S)-10-acetyl-2-methyl-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360072
[(4R)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 97375381
1-methyl-N-[(3R)-7-[(5-methylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
CID 97374956

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@]12CCC3(CCN(Cc4ccc(C)s4)CC3)[C@H]1CN(C(C)=O)C2.
What is the InChIKey of (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?
The InChIKey is CJABJPXRZYPBAV-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-15-4-5-17(27-15)12-23-10-8-20(9-11-23)6-7-21(19(26)22-3)14-24(16(2)25)13-18(20)21/h4-5,18H,6-14H2,1-3H3,(H,22,26)/t18-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.57 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124798077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).