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

C18H29N3O2 — CID 155871020

IUPAC(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)C4CC4)CC3)[C@@H]1CN(C)C2
InChIInChI=1S/C18H29N3O2/c1-19-16(23)18-6-5-17(14(18)11-20(2)12-18)7-9-21(10-8-17)15(22)13-3-4-13/h13-14H,3-12H2,1-2H3,(H,19,23)/t14-,18+/m0/s1
InChIKeyXMQZYPYMNLVAJN-KBXCAEBGSA-N
MW319.45 g/mol
LogP1.09
Rot. Bonds2

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

(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 155871020) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID155871020
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)C4CC4)CC3)[C@@H]1CN(C)C2
InChIInChI=1S/C18H29N3O2/c1-19-16(23)18-6-5-17(14(18)11-20(2)12-18)7-9-21(10-8-17)15(22)13-3-4-13/h13-14H,3-12H2,1-2H3,(H,19,23)/t14-,18+/m0/s1
InChIKeyXMQZYPYMNLVAJN-KBXCAEBGSA-N
XLogP1.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-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
(3aR,6aR)-2-acetyl-N-methyl-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801264
methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate
CID 125247875
(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
[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
CID 97385109
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-(furan-2-yl)methanone
CID 97385108
[(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
(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'-(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 155871020) is (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CNC(=O)[C@@]12CCC3(CCN(C(=O)C4CC4)CC3)[C@@H]1CN(C)C2.
What is the InChIKey of (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is XMQZYPYMNLVAJN-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-19-16(23)18-6-5-17(14(18)11-20(2)12-18)7-9-21(10-8-17)15(22)13-3-4-13/h13-14H,3-12H2,1-2H3,(H,19,23)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 155871020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).