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

C22H32N6O2 — CID 176503276

IUPAC2-[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
SMILESCc1nccnc1N1C[C@H]2C[C@@H](n3cc(C(C)(C)O)nn3)[C@H](OCC3CC3)C[C@H]2C1
InChIInChI=1S/C22H32N6O2/c1-14-21(24-7-6-23-14)27-10-16-8-18(28-12-20(25-26-28)22(2,3)29)19(9-17(16)11-27)30-13-15-4-5-15/h6-7,12,15-19,29H,4-5,8-11,13H2,1-3H3/t16-,17+,18-,19-/m1/s1
InChIKeyXSPHIIOVGWKMIR-FCGDIQPGSA-N
MW412.54 g/mol
LogP2.49
Rot. Bonds6

About 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

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 (PubChem CID 176503276) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176503276
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name2-[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
SMILESCc1nccnc1N1C[C@H]2C[C@@H](n3cc(C(C)(C)O)nn3)[C@H](OCC3CC3)C[C@H]2C1
InChIInChI=1S/C22H32N6O2/c1-14-21(24-7-6-23-14)27-10-16-8-18(28-12-20(25-26-28)22(2,3)29)19(9-17(16)11-27)30-13-15-4-5-15/h6-7,12,15-19,29H,4-5,8-11,13H2,1-3H3/t16-,17+,18-,19-/m1/s1
InChIKeyXSPHIIOVGWKMIR-FCGDIQPGSA-N
XLogP2.49
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nccnc1N1C[C@H]2C[C@@H](n3cc(C(C)(C)O)nn3)[C@H](OCC3CC3)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is XSPHIIOVGWKMIR-FCGDIQPGSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-14-21(24-7-6-23-14)27-10-16-8-18(28-12-20(25-26-28)22(2,3)29)19(9-17(16)11-27)30-13-15-4-5-15/h6-7,12,15-19,29H,4-5,8-11,13H2,1-3H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 412.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176503276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).