methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate

C23H25NO5 — CID 15267626

IUPACmethyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C23H25NO5/c1-27-18-11-15-9-10-24-20(25)13-16(14-7-5-4-6-8-14)21(23(26)29-3)22(24)17(15)12-19(18)28-2/h4-8,11-12,16,21-22H,9-10,13H2,1-3H3/t16?,21-,22+/m1/s1
InChIKeyGCPBDHXASZKBSG-JLYBBMSXSA-N
MW395.46 g/mol
LogP3.11
Rot. Bonds4

About methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate

methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate (PubChem CID 15267626) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
PubChem CID15267626
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C23H25NO5/c1-27-18-11-15-9-10-24-20(25)13-16(14-7-5-4-6-8-14)21(23(26)29-3)22(24)17(15)12-19(18)28-2/h4-8,11-12,16,21-22H,9-10,13H2,1-3H3/t16?,21-,22+/m1/s1
InChIKeyGCPBDHXASZKBSG-JLYBBMSXSA-N
XLogP3.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
methyl 2-hydroxy-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 14141086
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazolidin-2-one
CID 3443441
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
The IUPAC name of methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate (CID 15267626) is methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
The canonical SMILES for methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate is COC(=O)[C@@H]1C(c2ccccc2)CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12.
What is the InChIKey of methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
The InChIKey is GCPBDHXASZKBSG-JLYBBMSXSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-18-11-15-9-10-24-20(25)13-16(14-7-5-4-6-8-14)21(23(26)29-3)22(24)17(15)12-19(18)28-2/h4-8,11-12,16,21-22H,9-10,13H2,1-3H3/t16?,21-,22+/m1/s1.
What are the key properties of methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate?
methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate is sourced from PubChem (CID 15267626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).