1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one

C24H29N3O — CID 10407144

IUPAC1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1
InChIKeyRTCXPSZQJKHURF-NJYVYQBISA-N
MW375.52 g/mol
LogP4.75
Rot. Bonds3

About 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one

1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one (PubChem CID 10407144) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one
PubChem CID10407144
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1
InChIKeyRTCXPSZQJKHURF-NJYVYQBISA-N
XLogP4.75
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one (CID 10407144) is 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21.
What is the InChIKey of 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is RTCXPSZQJKHURF-NJYVYQBISA-N. The full InChI is InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one?
1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 375.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 10407144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).