(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C22H25N3 — CID 118711104

IUPAC(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(-c2nc3ccccc3n2[C@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C22H25N3/c1-2-9-17(10-3-1)22-23-18-11-4-5-12-19(18)25(22)21-14-8-16-24-15-7-6-13-20(21)24/h1-5,9-12,20-21H,6-8,13-16H2/t20-,21+/m1/s1
InChIKeyNVMMFUKGNZSFJK-RTWAWAEBSA-N
MW331.46 g/mol
LogP4.89
Rot. Bonds2

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

(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 118711104) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID118711104
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(-c2nc3ccccc3n2[C@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C22H25N3/c1-2-9-17(10-3-1)22-23-18-11-4-5-12-19(18)25(22)21-14-8-16-24-15-7-6-13-20(21)24/h1-5,9-12,20-21H,6-8,13-16H2/t20-,21+/m1/s1
InChIKeyNVMMFUKGNZSFJK-RTWAWAEBSA-N
XLogP4.89
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 118711104) is (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1ccc(-c2nc3ccccc3n2[C@H]2CCCN3CCCC[C@H]23)cc1.
What is the InChIKey of (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is NVMMFUKGNZSFJK-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25N3/c1-2-9-17(10-3-1)22-23-18-11-4-5-12-19(18)25(22)21-14-8-16-24-15-7-6-13-20(21)24/h1-5,9-12,20-21H,6-8,13-16H2/t20-,21+/m1/s1.
What are the key properties of (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 331.46 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-(2-phenylbenzimidazol-1-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 118711104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).