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

C22H30ClN5O2 — CID 176501593

IUPAC2-[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
SMILESCC(C)(O)c1cn([C@@H]2C[C@@H]3CN(c4ccc(Cl)cn4)C[C@@H]3C[C@H]2OCC2CC2)nn1
InChIInChI=1S/C22H30ClN5O2/c1-22(2,29)20-12-28(26-25-20)18-7-15-10-27(21-6-5-17(23)9-24-21)11-16(15)8-19(18)30-13-14-3-4-14/h5-6,9,12,14-16,18-19,29H,3-4,7-8,10-11,13H2,1-2H3/t15-,16+,18-,19-/m1/s1
InChIKeyBCTWFIRZTSYDAF-UKBAYJJMSA-N
MW431.97 g/mol
LogP3.44
Rot. Bonds6

About 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

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 (PubChem CID 176501593) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176501593
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name2-[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
SMILESCC(C)(O)c1cn([C@@H]2C[C@@H]3CN(c4ccc(Cl)cn4)C[C@@H]3C[C@H]2OCC2CC2)nn1
InChIInChI=1S/C22H30ClN5O2/c1-22(2,29)20-12-28(26-25-20)18-7-15-10-27(21-6-5-17(23)9-24-21)11-16(15)8-19(18)30-13-14-3-4-14/h5-6,9,12,14-16,18-19,29H,3-4,7-8,10-11,13H2,1-2H3/t15-,16+,18-,19-/m1/s1
InChIKeyBCTWFIRZTSYDAF-UKBAYJJMSA-N
XLogP3.44
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
[(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
[(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
5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185345
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,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
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176505884
[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 172663089
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-chloro-2-pyridinyl)methanone;formic acid
CID 172912215
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1cn([C@@H]2C[C@@H]3CN(c4ccc(Cl)cn4)C[C@@H]3C[C@H]2OCC2CC2)nn1.
What is the InChIKey of 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?
The InChIKey is BCTWFIRZTSYDAF-UKBAYJJMSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-22(2,29)20-12-28(26-25-20)18-7-15-10-27(21-6-5-17(23)9-24-21)11-16(15)8-19(18)30-13-14-3-4-14/h5-6,9,12,14-16,18-19,29H,3-4,7-8,10-11,13H2,1-2H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.97 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176501593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).