[(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

C23H33N5O3 — CID 176505206

IUPAC[(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
SMILESCc1nc(C(=O)N2C[C@H]3C[C@@H](n4cc(C(C)(C)C)nn4)[C@H](OCC4CC4)C[C@H]3C2)co1
InChIInChI=1S/C23H33N5O3/c1-14-24-18(13-30-14)22(29)27-9-16-7-19(28-11-21(25-26-28)23(2,3)4)20(8-17(16)10-27)31-12-15-5-6-15/h11,13,15-17,19-20H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1
InChIKeyWJCMCCYZQOLIKL-PIKOESSRSA-N
MW427.55 g/mol
LogP3.39
Rot. Bonds5

About [(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

[(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 (PubChem CID 176505206) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176505206
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name[(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
SMILESCc1nc(C(=O)N2C[C@H]3C[C@@H](n4cc(C(C)(C)C)nn4)[C@H](OCC4CC4)C[C@H]3C2)co1
InChIInChI=1S/C23H33N5O3/c1-14-24-18(13-30-14)22(29)27-9-16-7-19(28-11-21(25-26-28)23(2,3)4)20(8-17(16)10-27)31-12-15-5-6-15/h11,13,15-17,19-20H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1
InChIKeyWJCMCCYZQOLIKL-PIKOESSRSA-N
XLogP3.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
2-[1-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176503276
[(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
[(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
2-[1-[(3aS,5R,6R,7aR)-2-(5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176501593
[(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
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 175645494
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
[(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-[(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
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(C(=O)N2C[C@H]3C[C@@H](n4cc(C(C)(C)C)nn4)[C@H](OCC4CC4)C[C@H]3C2)co1.
What is the InChIKey of [(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?
The InChIKey is WJCMCCYZQOLIKL-PIKOESSRSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-14-24-18(13-30-14)22(29)27-9-16-7-19(28-11-21(25-26-28)23(2,3)4)20(8-17(16)10-27)31-12-15-5-6-15/h11,13,15-17,19-20H,5-10,12H2,1-4H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 427.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176505206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).