(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide

C24H33N5O2 — CID 146068625

IUPAC(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1nnc([C@]23CCN(C(=O)NC4CCCCC4)C[C@H]2CN(Cc2ccccc2)C3)o1
InChIInChI=1S/C24H33N5O2/c1-18-26-27-22(31-18)24-12-13-29(23(30)25-21-10-6-3-7-11-21)16-20(24)15-28(17-24)14-19-8-4-2-5-9-19/h2,4-5,8-9,20-21H,3,6-7,10-17H2,1H3,(H,25,30)/t20-,24+/m1/s1
InChIKeyLSZVFGGOALZXPD-YKSBVNFPSA-N
MW423.56 g/mol
LogP3.50
Rot. Bonds4

About (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide

(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 146068625) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID146068625
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1nnc([C@]23CCN(C(=O)NC4CCCCC4)C[C@H]2CN(Cc2ccccc2)C3)o1
InChIInChI=1S/C24H33N5O2/c1-18-26-27-22(31-18)24-12-13-29(23(30)25-21-10-6-3-7-11-21)16-20(24)15-28(17-24)14-19-8-4-2-5-9-19/h2,4-5,8-9,20-21H,3,6-7,10-17H2,1H3,(H,25,30)/t20-,24+/m1/s1
InChIKeyLSZVFGGOALZXPD-YKSBVNFPSA-N
XLogP3.50
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aR)-2-benzyl-N-cyclohexyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146068560
[2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 171150116
(3aS,7aR)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(1-phenylcyclopropanecarbonyl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 146068653
N-cyclohexyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazine-1-carboxamide
CID 110395570
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735
(3aS,7aR)-5-(furan-3-carbonyl)-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 146068664
N-cyclohexyl-3a-(2-phenylethyl)-2-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 138807668
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
CID 171148838
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
N-(1-benzylpiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 87007645
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide (CID 146068625) is (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide is Cc1nnc([C@]23CCN(C(=O)NC4CCCCC4)C[C@H]2CN(Cc2ccccc2)C3)o1.
What is the InChIKey of (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is LSZVFGGOALZXPD-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-18-26-27-22(31-18)24-12-13-29(23(30)25-21-10-6-3-7-11-21)16-20(24)15-28(17-24)14-19-8-4-2-5-9-19/h2,4-5,8-9,20-21H,3,6-7,10-17H2,1H3,(H,25,30)/t20-,24+/m1/s1.
What are the key properties of (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide?
(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 146068625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).