(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H26N4O2 — CID 172666057

IUPAC(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C23H26N4O2/c28-23-11-19-14-26(13-18(19)10-22(23)27-16-24-15-25-27)12-17-6-8-21(9-7-17)29-20-4-2-1-3-5-20/h1-9,15-16,18-19,22-23,28H,10-14H2/t18-,19+,22-,23-/m1/s1
InChIKeyNSDQSBDRMMDPQG-IYRWYFENSA-N
MW390.49 g/mol
LogP3.51
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172666057) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172666057
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C23H26N4O2/c28-23-11-19-14-26(13-18(19)10-22(23)27-16-24-15-25-27)12-17-6-8-21(9-7-17)29-20-4-2-1-3-5-20/h1-9,15-16,18-19,22-23,28H,10-14H2/t18-,19+,22-,23-/m1/s1
InChIKeyNSDQSBDRMMDPQG-IYRWYFENSA-N
XLogP3.51
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172666057) is (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@H]2C[C@H]1n1cncn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NSDQSBDRMMDPQG-IYRWYFENSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-23-11-19-14-26(13-18(19)10-22(23)27-16-24-15-25-27)12-17-6-8-21(9-7-17)29-20-4-2-1-3-5-20/h1-9,15-16,18-19,22-23,28H,10-14H2/t18-,19+,22-,23-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 390.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172666057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).