3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile

C25H31N3O2 — CID 57465196

IUPAC3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile
SMILESCOc1cc2c(cc1OCCC#N)CCN1CC(c3cc(C)ccc3C)C(N)CC21
InChIInChI=1S/C25H31N3O2/c1-16-5-6-17(2)19(11-16)21-15-28-9-7-18-12-25(30-10-4-8-26)24(29-3)13-20(18)23(28)14-22(21)27/h5-6,11-13,21-23H,4,7,9-10,14-15,27H2,1-3H3
InChIKeyXUQJHYIEBLCFII-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.02
Rot. Bonds5

About 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile

3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile (PubChem CID 57465196) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile
PubChem CID57465196
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile
SMILESCOc1cc2c(cc1OCCC#N)CCN1CC(c3cc(C)ccc3C)C(N)CC21
InChIInChI=1S/C25H31N3O2/c1-16-5-6-17(2)19(11-16)21-15-28-9-7-18-12-25(30-10-4-8-26)24(29-3)13-20(18)23(28)14-22(21)27/h5-6,11-13,21-23H,4,7,9-10,14-15,27H2,1-3H3
InChIKeyXUQJHYIEBLCFII-UHFFFAOYSA-N
XLogP4.02
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile with MolForge

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Related Compounds

tert-butyl N-[2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]ethyl]carbamate
CID 142689181
9-chloro-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 142758428
2-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-methylacetamide;hydrochloride
CID 57465191
[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride
CID 11511063
2-[[(2S,3R,11bR)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-N-(2H-tetrazol-5-yl)acetamide
CID 142689183
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
3-(3-ethylphenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 72802310
(2R,3S)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11176166
(2R,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302784
2-[[(2S,3S,11bS)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
CID 11605773
2-[[(2R,3R,11bR)-2-amino-10-methoxy-3-(3-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]-1-morpholin-4-ylethanone;hydrochloride
CID 11720282
(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302768

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile?
The IUPAC name of 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile (CID 57465196) is 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile.
What is the SMILES notation for 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile?
The canonical SMILES for 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile is COc1cc2c(cc1OCCC#N)CCN1CC(c3cc(C)ccc3C)C(N)CC21.
What is the InChIKey of 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile?
The InChIKey is XUQJHYIEBLCFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16-5-6-17(2)19(11-16)21-15-28-9-7-18-12-25(30-10-4-8-26)24(29-3)13-20(18)23(28)14-22(21)27/h5-6,11-13,21-23H,4,7,9-10,14-15,27H2,1-3H3.
What are the key properties of 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile?
3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile has a molecular weight of 405.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propanenitrile is sourced from PubChem (CID 57465196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).