[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone

C25H32N4O2 — CID 176505645

IUPAC[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OCC4CC4)C[C@H]3C2)c1
InChIInChI=1S/C25H32N4O2/c1-16-3-2-4-19(9-16)25(30)28-12-20-10-23(29-14-22(26-27-29)18-7-8-18)24(11-21(20)13-28)31-15-17-5-6-17/h2-4,9,14,17-18,20-21,23-24H,5-8,10-13,15H2,1H3/t20-,21+,23-,24-/m1/s1
InChIKeyFIWNPBRUHKGPRD-CBJLPSGESA-N
MW420.56 g/mol
LogP3.98
Rot. Bonds6

About [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone (PubChem CID 176505645) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
PubChem CID176505645
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OCC4CC4)C[C@H]3C2)c1
InChIInChI=1S/C25H32N4O2/c1-16-3-2-4-19(9-16)25(30)28-12-20-10-23(29-14-22(26-27-29)18-7-8-18)24(11-21(20)13-28)31-15-17-5-6-17/h2-4,9,14,17-18,20-21,23-24H,5-8,10-13,15H2,1H3/t20-,21+,23-,24-/m1/s1
InChIKeyFIWNPBRUHKGPRD-CBJLPSGESA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone with MolForge

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Related Compounds

[(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
2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidin-4-amine
CID 176501332
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 121197545
[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 176505206
[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone
CID 176501896
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone
CID 175643137
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone
CID 176504541
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176503600
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812935
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one
CID 176506090
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
CID 172674180

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone (CID 176505645) is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OCC4CC4)C[C@H]3C2)c1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone?
The InChIKey is FIWNPBRUHKGPRD-CBJLPSGESA-N. The full InChI is InChI=1S/C25H32N4O2/c1-16-3-2-4-19(9-16)25(30)28-12-20-10-23(29-14-22(26-27-29)18-7-8-18)24(11-21(20)13-28)31-15-17-5-6-17/h2-4,9,14,17-18,20-21,23-24H,5-8,10-13,15H2,1H3/t20-,21+,23-,24-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone?
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone has a molecular weight of 420.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 176505645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).