(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C22H27N3O2 — CID 128972678

IUPAC(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCc1cc(=O)n(C)cc1NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C22H27N3O2/c1-16-11-20(26)24(2)14-19(16)23-21(27)22-10-6-9-18(22)13-25(15-22)12-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13,15H2,1-2H3,(H,23,27)/t18-,22-/m1/s1
InChIKeyAROZEWVUQWUABY-XMSQKQJNSA-N
MW365.48 g/mol
LogP2.93
Rot. Bonds4

About (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 128972678) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID128972678
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCc1cc(=O)n(C)cc1NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C22H27N3O2/c1-16-11-20(26)24(2)14-19(16)23-21(27)22-10-6-9-18(22)13-25(15-22)12-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13,15H2,1-2H3,(H,23,27)/t18-,22-/m1/s1
InChIKeyAROZEWVUQWUABY-XMSQKQJNSA-N
XLogP2.93
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3R)-1-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)piperidine-3-carboxamide
CID 124507659
(3aS,6aS)-2-benzyl-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128965687
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aS)-2-benzyl-N-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 128970629
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045106
(3aS,6aR)-2-[[2-(2-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045297

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 128972678) is (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is Cc1cc(=O)n(C)cc1NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is AROZEWVUQWUABY-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-11-20(26)24(2)14-19(16)23-21(27)22-10-6-9-18(22)13-25(15-22)12-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13,15H2,1-2H3,(H,23,27)/t18-,22-/m1/s1.
What are the key properties of (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-benzyl-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 128972678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).