[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone

C23H28N6O3 — CID 176504581

IUPAC[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone
SMILESCOc1ccccc1-c1cn([C@@H]2C[C@@H]3CN(C(=O)c4[nH]ncc4C)C[C@@H]3C[C@H]2OC)nn1
InChIInChI=1S/C23H28N6O3/c1-14-10-24-26-22(14)23(30)28-11-15-8-19(21(32-3)9-16(15)12-28)29-13-18(25-27-29)17-6-4-5-7-20(17)31-2/h4-7,10,13,15-16,19,21H,8-9,11-12H2,1-3H3,(H,24,26)/t15-,16+,19-,21-/m1/s1
InChIKeyHGKGDQVFIXYFCV-NNNWTRQLSA-N
MW436.52 g/mol
LogP2.72
Rot. Bonds5

About [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone

[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone (PubChem CID 176504581) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone
PubChem CID176504581
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone
SMILESCOc1ccccc1-c1cn([C@@H]2C[C@@H]3CN(C(=O)c4[nH]ncc4C)C[C@@H]3C[C@H]2OC)nn1
InChIInChI=1S/C23H28N6O3/c1-14-10-24-26-22(14)23(30)28-11-15-8-19(21(32-3)9-16(15)12-28)29-13-18(25-27-29)17-6-4-5-7-20(17)31-2/h4-7,10,13,15-16,19,21H,8-9,11-12H2,1-3H3,(H,24,26)/t15-,16+,19-,21-/m1/s1
InChIKeyHGKGDQVFIXYFCV-NNNWTRQLSA-N
XLogP2.72
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 176505202
[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone
CID 175646200
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
[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(furan-3-yl)methanone
CID 175641066
[(3aS,5R,6R,7aR)-5-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 176502302
2-[4-(2-methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 59360708
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172665087
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone
CID 176502932
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 176503502
5-[3-(4-methyl-1H-pyrazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3,4-thiadiazole-2-carboxamide
CID 154855545
[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone
CID 92602512

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone (CID 176504581) is [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone is COc1ccccc1-c1cn([C@@H]2C[C@@H]3CN(C(=O)c4[nH]ncc4C)C[C@@H]3C[C@H]2OC)nn1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone?
The InChIKey is HGKGDQVFIXYFCV-NNNWTRQLSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-14-10-24-26-22(14)23(30)28-11-15-8-19(21(32-3)9-16(15)12-28)29-13-18(25-27-29)17-6-4-5-7-20(17)31-2/h4-7,10,13,15-16,19,21H,8-9,11-12H2,1-3H3,(H,24,26)/t15-,16+,19-,21-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone?
[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone has a molecular weight of 436.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 176504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).