6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide

C24H28N6O2 — CID 176500108

IUPAC6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2C[C@H]3C[C@@H](n4cc(-c5ccccc5)nn4)[C@H](OC)C[C@H]3C2)nc1
InChIInChI=1S/C24H28N6O2/c1-25-24(31)17-8-9-23(26-12-17)29-13-18-10-21(22(32-2)11-19(18)14-29)30-15-20(27-28-30)16-6-4-3-5-7-16/h3-9,12,15,18-19,21-22H,10-11,13-14H2,1-2H3,(H,25,31)/t18-,19+,21-,22-/m1/s1
InChIKeyUMYWDZBJSASORL-NPDDRXJXSA-N
MW432.53 g/mol
LogP2.80
Rot. Bonds5

About 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide

6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide (PubChem CID 176500108) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide
PubChem CID176500108
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2C[C@H]3C[C@@H](n4cc(-c5ccccc5)nn4)[C@H](OC)C[C@H]3C2)nc1
InChIInChI=1S/C24H28N6O2/c1-25-24(31)17-8-9-23(26-12-17)29-13-18-10-21(22(32-2)11-19(18)14-29)30-15-20(27-28-30)16-6-4-3-5-7-16/h3-9,12,15,18-19,21-22H,10-11,13-14H2,1-2H3,(H,25,31)/t18-,19+,21-,22-/m1/s1
InChIKeyUMYWDZBJSASORL-NPDDRXJXSA-N
XLogP2.80
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

4-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]furo[3,2-c]pyridine
CID 176504481
(6-methoxy-3-pyridinyl)-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986952
6-(3-methoxyazetidin-1-yl)pyridine-3-carboxylic acid
CID 121201375
2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 176500127
(3aR,6S,6aS)-1-methoxy-6-(4-phenyltriazol-1-yl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
CID 139125535
methyl 4-[[(3aS,5R,6R,7aR)-2-(5-acetyl-2-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658813
N-[(2-methoxyphenyl)methyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804617
ethane;6-(3-methoxyazetidin-1-yl)pyridine-3-carboxamide
CID 170568898
N-benzhydryl-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 43071668
6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 134804109
6-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxylic acid
CID 121202191
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide (CID 176500108) is 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(N2C[C@H]3C[C@@H](n4cc(-c5ccccc5)nn4)[C@H](OC)C[C@H]3C2)nc1.
What is the InChIKey of 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is UMYWDZBJSASORL-NPDDRXJXSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-25-24(31)17-8-9-23(26-12-17)29-13-18-10-21(22(32-2)11-19(18)14-29)30-15-20(27-28-30)16-6-4-3-5-7-16/h3-9,12,15,18-19,21-22H,10-11,13-14H2,1-2H3,(H,25,31)/t18-,19+,21-,22-/m1/s1.
What are the key properties of 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide?
6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 176500108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).