(1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C23H27N3 — CID 118712263

IUPAC(1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(-n2c(C[C@H]3CCCN4CCCC[C@H]34)nc3ccccc32)cc1
InChIInChI=1S/C23H27N3/c1-2-10-19(11-3-1)26-22-14-5-4-12-20(22)24-23(26)17-18-9-8-16-25-15-7-6-13-21(18)25/h1-5,10-12,14,18,21H,6-9,13,15-17H2/t18-,21-/m1/s1
InChIKeyPFHCXDJMWPEVPE-WIYYLYMNSA-N
MW345.49 g/mol
LogP4.83
Rot. Bonds3

About (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 118712263) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID118712263
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name(1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(-n2c(C[C@H]3CCCN4CCCC[C@H]34)nc3ccccc32)cc1
InChIInChI=1S/C23H27N3/c1-2-10-19(11-3-1)26-22-14-5-4-12-20(22)24-23(26)17-18-9-8-16-25-15-7-6-13-21(18)25/h1-5,10-12,14,18,21H,6-9,13,15-17H2/t18-,21-/m1/s1
InChIKeyPFHCXDJMWPEVPE-WIYYLYMNSA-N
XLogP4.83
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 14012865
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 118711104
2-(chloromethyl)-1-phenylbenzimidazole;hydrochloride
CID 53407605
1-[(2R)-2-ethylpiperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 52894444
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134380
2-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79750115
3-(1-phenylbenzimidazol-2-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 52896555
2-(1-phenylbenzimidazol-2-yl)acetic acid
CID 61271443
(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 53304968
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119630899
N-[4-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]cyclohexanecarboxamide
CID 46290501

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 118712263) is (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1ccc(-n2c(C[C@H]3CCCN4CCCC[C@H]34)nc3ccccc32)cc1.
What is the InChIKey of (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is PFHCXDJMWPEVPE-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H27N3/c1-2-10-19(11-3-1)26-22-14-5-4-12-20(22)24-23(26)17-18-9-8-16-25-15-7-6-13-21(18)25/h1-5,10-12,14,18,21H,6-9,13,15-17H2/t18-,21-/m1/s1.
What are the key properties of (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 345.49 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 118712263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).