1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one

C19H23ClN4O2 — CID 172668129

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1Cl)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H23ClN4O2/c20-16-4-2-1-3-13(16)5-6-19(26)23-9-14-7-17(24-12-21-11-22-24)18(25)8-15(14)10-23/h1-4,11-12,14-15,17-18,25H,5-10H2/t14-,15+,17-,18-/m1/s1
InChIKeyYPZPXOHBGSSUOX-CYGHRXIMSA-N
MW374.87 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one (PubChem CID 172668129) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
PubChem CID172668129
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1Cl)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H23ClN4O2/c20-16-4-2-1-3-13(16)5-6-19(26)23-9-14-7-17(24-12-21-11-22-24)18(25)8-15(14)10-23/h1-4,11-12,14-15,17-18,25H,5-10H2/t14-,15+,17-,18-/m1/s1
InChIKeyYPZPXOHBGSSUOX-CYGHRXIMSA-N
XLogP2.33
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one (CID 172668129) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one is O=C(CCc1ccccc1Cl)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one?
The InChIKey is YPZPXOHBGSSUOX-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-16-4-2-1-3-13(16)5-6-19(26)23-9-14-7-17(24-12-21-11-22-24)18(25)8-15(14)10-23/h1-4,11-12,14-15,17-18,25H,5-10H2/t14-,15+,17-,18-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one has a molecular weight of 374.87 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one is sourced from PubChem (CID 172668129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).