(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

C24H33N5O2 — CID 146068560

IUPAC(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
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)NC2CCCCC2)C3)no1
InChIInChI=1S/C24H33N5O2/c1-18-25-22(27-31-18)24-16-28(14-19-8-4-2-5-9-19)15-20(24)12-13-29(17-24)23(30)26-21-10-6-3-7-11-21/h2,4-5,8-9,20-21H,3,6-7,10-17H2,1H3,(H,26,30)/t20-,24+/m0/s1
InChIKeyAMJZQCLDEZTMNI-GBXCKJPGSA-N
MW423.56 g/mol
LogP3.50
Rot. Bonds4

About (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

(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 (PubChem CID 146068560) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146068560
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(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
SMILESCc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)NC2CCCCC2)C3)no1
InChIInChI=1S/C24H33N5O2/c1-18-25-22(27-31-18)24-16-28(14-19-8-4-2-5-9-19)15-20(24)12-13-29(17-24)23(30)26-21-10-6-3-7-11-21/h2,4-5,8-9,20-21H,3,6-7,10-17H2,1H3,(H,26,30)/t20-,24+/m0/s1
InChIKeyAMJZQCLDEZTMNI-GBXCKJPGSA-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-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
CID 146068569
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 146068567
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 146068551
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
CID 146070478
[(3aR,7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(2,4-dimethoxyphenyl)methanone
CID 146068554
(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
N-(1-benzylpiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 87007645
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
3-[(3R)-1-benzylpiperidin-3-yl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
CID 92574817
1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-propan-2-ylurea
CID 146073273
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@]23CN(Cc4ccccc4)C[C@@H]2CCN(C(=O)NC2CCCCC2)C3)no1.
What is the InChIKey of (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?
The InChIKey is AMJZQCLDEZTMNI-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-18-25-22(27-31-18)24-16-28(14-19-8-4-2-5-9-19)15-20(24)12-13-29(17-24)23(30)26-21-10-6-3-7-11-21/h2,4-5,8-9,20-21H,3,6-7,10-17H2,1H3,(H,26,30)/t20-,24+/m0/s1.
What are the key properties of (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?
(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 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-3a-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 146068560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).