2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile

C23H24N4O — CID 172658120

IUPAC2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H24N4O/c24-11-16-5-1-2-6-17(16)12-26-13-18-9-22(23(28)10-19(18)14-26)27-15-25-20-7-3-4-8-21(20)27/h1-8,15,18-19,22-23,28H,9-10,12-14H2/t18-,19+,22-,23-/m1/s1
InChIKeySNDBNWSNWNZLHG-IYRWYFENSA-N
MW372.47 g/mol
LogP3.35
Rot. Bonds3

About 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile

2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile (PubChem CID 172658120) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile
PubChem CID172658120
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H24N4O/c24-11-16-5-1-2-6-17(16)12-26-13-18-9-22(23(28)10-19(18)14-26)27-15-25-20-7-3-4-8-21(20)27/h1-8,15,18-19,22-23,28H,9-10,12-14H2/t18-,19+,22-,23-/m1/s1
InChIKeySNDBNWSNWNZLHG-IYRWYFENSA-N
XLogP3.35
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile (CID 172658120) is 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1.
What is the InChIKey of 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile?
The InChIKey is SNDBNWSNWNZLHG-IYRWYFENSA-N. The full InChI is InChI=1S/C23H24N4O/c24-11-16-5-1-2-6-17(16)12-26-13-18-9-22(23(28)10-19(18)14-26)27-15-25-20-7-3-4-8-21(20)27/h1-8,15,18-19,22-23,28H,9-10,12-14H2/t18-,19+,22-,23-/m1/s1.
What are the key properties of 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile?
2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile has a molecular weight of 372.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 172658120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).