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

C22H25N3O — CID 10066285

IUPAC3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIInChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
InChIKeyKMUYAJQKQQUKSQ-GGPKGHCWSA-N
MW347.46 g/mol
LogP4.26
Rot. Bonds2

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

3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one (PubChem CID 10066285) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one
PubChem CID10066285
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIInChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
InChIKeyKMUYAJQKQQUKSQ-GGPKGHCWSA-N
XLogP4.26
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one (CID 10066285) is 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1.
What is the InChIKey of 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one?
The InChIKey is KMUYAJQKQQUKSQ-GGPKGHCWSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1.
What are the key properties of 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one?
3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one has a molecular weight of 347.46 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S,9aR)-6-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10066285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).