[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone

C24H27N3O2 — CID 25109129

IUPAC[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone
SMILESO=C(c1cccc2[nH]cnc12)N1CC[C@](O)(Cc2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C24H27N3O2/c28-23(18-9-6-11-20-22(18)26-16-25-20)27-14-13-24(29,15-17-7-2-1-3-8-17)19-10-4-5-12-21(19)27/h1-3,6-9,11,16,19,21,29H,4-5,10,12-15H2,(H,25,26)/t19-,21-,24+/m1/s1
InChIKeyKPEJSSVDNRINMG-ZYKOEDHHSA-N
MW389.50 g/mol
LogP3.94
Rot. Bonds3

About [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone

[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone (PubChem CID 25109129) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone
PubChem CID25109129
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone
SMILESO=C(c1cccc2[nH]cnc12)N1CC[C@](O)(Cc2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C24H27N3O2/c28-23(18-9-6-11-20-22(18)26-16-25-20)27-14-13-24(29,15-17-7-2-1-3-8-17)19-10-4-5-12-21(19)27/h1-3,6-9,11,16,19,21,29H,4-5,10,12-15H2,(H,25,26)/t19-,21-,24+/m1/s1
InChIKeyKPEJSSVDNRINMG-ZYKOEDHHSA-N
XLogP3.94
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone?
The IUPAC name of [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone (CID 25109129) is [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone.
What is the SMILES notation for [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone?
The canonical SMILES for [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone is O=C(c1cccc2[nH]cnc12)N1CC[C@](O)(Cc2ccccc2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone?
The InChIKey is KPEJSSVDNRINMG-ZYKOEDHHSA-N. The full InChI is InChI=1S/C24H27N3O2/c28-23(18-9-6-11-20-22(18)26-16-25-20)27-14-13-24(29,15-17-7-2-1-3-8-17)19-10-4-5-12-21(19)27/h1-3,6-9,11,16,19,21,29H,4-5,10,12-15H2,(H,25,26)/t19-,21-,24+/m1/s1.
What are the key properties of [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone?
[(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone has a molecular weight of 389.50 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aR)-4-benzyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-4-yl)methanone is sourced from PubChem (CID 25109129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).