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

C24H30N6O2 — CID 176505202

IUPAC1-[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCc3ccnn3C)C[C@H]2C[C@H]1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H30N6O2/c1-28-20(10-11-25-28)8-9-24(31)29-14-18-12-22(23(32-2)13-19(18)15-29)30-16-21(26-27-30)17-6-4-3-5-7-17/h3-7,10-11,16,18-19,22-23H,8-9,12-15H2,1-2H3/t18-,19+,22-,23-/m1/s1
InChIKeyNFSGQUOOAAYRKA-IYRWYFENSA-N
MW434.54 g/mol
LogP2.74
Rot. Bonds6

About 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

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 (PubChem CID 176505202) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID176505202
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCc3ccnn3C)C[C@H]2C[C@H]1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H30N6O2/c1-28-20(10-11-25-28)8-9-24(31)29-14-18-12-22(23(32-2)13-19(18)15-29)30-16-21(26-27-30)17-6-4-3-5-7-17/h3-7,10-11,16,18-19,22-23H,8-9,12-15H2,1-2H3/t18-,19+,22-,23-/m1/s1
InChIKeyNFSGQUOOAAYRKA-IYRWYFENSA-N
XLogP2.74
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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
[(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
N-ethyl-4-oxo-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]butanamide
CID 146131664
1-[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 124998291
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
methyl (6R,7S,8aS)-2-[3-(2-methylpyrazol-3-yl)propanoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 155506002
1-[(3R,4R)-4-hydroxy-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698478
[(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
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
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
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1C[C@H]2CN(C(=O)CCc3ccnn3C)C[C@H]2C[C@H]1n1cc(-c2ccccc2)nn1.
What is the InChIKey of 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?
The InChIKey is NFSGQUOOAAYRKA-IYRWYFENSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28-20(10-11-25-28)8-9-24(31)29-14-18-12-22(23(32-2)13-19(18)15-29)30-16-21(26-27-30)17-6-4-3-5-7-17/h3-7,10-11,16,18-19,22-23H,8-9,12-15H2,1-2H3/t18-,19+,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176505202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).