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

C25H34ClN3O3 — CID 57465191

IUPAC2-[[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
SMILESCNC(=O)COc1cc2c(cc1OC)C1CC(N)C(c3cc(C)ccc3C)CN1CC2.Cl
InChIInChI=1S/C25H33N3O3.ClH/c1-15-5-6-16(2)18(9-15)20-13-28-8-7-17-10-24(31-14-25(29)27-3)23(30-4)11-19(17)22(28)12-21(20)26;/h5-6,9-11,20-22H,7-8,12-14,26H2,1-4H3,(H,27,29);1H
InChIKeyNPDDQCZERZZHBU-UHFFFAOYSA-N
MW460.02 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 57465191) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID57465191
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC Name2-[[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
SMILESCNC(=O)COc1cc2c(cc1OC)C1CC(N)C(c3cc(C)ccc3C)CN1CC2.Cl
InChIInChI=1S/C25H33N3O3.ClH/c1-15-5-6-16(2)18(9-15)20-13-28-8-7-17-10-24(31-14-25(29)27-3)23(30-4)11-19(17)22(28)12-21(20)26;/h5-6,9-11,20-22H,7-8,12-14,26H2,1-4H3,(H,27,29);1H
InChIKeyNPDDQCZERZZHBU-UHFFFAOYSA-N
XLogP3.27
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
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
9-chloro-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 142758428
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
methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate
CID 11676315
(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
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392
(2R,3S)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11176166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)COc1cc2c(cc1OC)C1CC(N)C(c3cc(C)ccc3C)CN1CC2.Cl.
What is the InChIKey of 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?
The InChIKey is NPDDQCZERZZHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.ClH/c1-15-5-6-16(2)18(9-15)20-13-28-8-7-17-10-24(31-14-25(29)27-3)23(30-4)11-19(17)22(28)12-21(20)26;/h5-6,9-11,20-22H,7-8,12-14,26H2,1-4H3,(H,27,29);1H.
What are the key properties of 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?
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 has a molecular weight of 460.02 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57465191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).