methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate

C20H23NO5 — CID 11337252

IUPACmethyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C20H23NO5/c1-24-15-10-12-7-9-21-17(13(12)11-16(15)25-2)20(19(23)26-3)8-5-4-6-14(20)18(21)22/h6,10-11,17H,4-5,7-9H2,1-3H3/t17-,20-/m1/s1
InChIKeyAOJOYTUAWIIYHP-YLJYHZDGSA-N
MW357.41 g/mol
LogP2.41
Rot. Bonds3

About methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate

methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate (PubChem CID 11337252) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate.

Molecular Properties

Compound Namemethyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate
PubChem CID11337252
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]12
InChIInChI=1S/C20H23NO5/c1-24-15-10-12-7-9-21-17(13(12)11-16(15)25-2)20(19(23)26-3)8-5-4-6-14(20)18(21)22/h6,10-11,17H,4-5,7-9H2,1-3H3/t17-,20-/m1/s1
InChIKeyAOJOYTUAWIIYHP-YLJYHZDGSA-N
XLogP2.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate with MolForge

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Related Compounds

8,9-dimethoxyspiro[6,10b-dihydro-5H-[1,3]oxazolo[4,3-a]isoquinoline-1,1'-cyclohexane]-3-one
CID 131846505
9,10-dimethoxyspiro[3,6,7,11b-tetrahydro-2H-benzo[a]quinolizine-1,2'-cyclohexane]-1',3',4-trione
CID 24867671
1,1-diethyl-8,9-dimethoxy-6,10b-dihydro-5H-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 45122530
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5322890
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22406883
N-(2,3-dimethylcyclohexyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621553
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
N-(2,4-dimethoxyphenyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15991730
2,3-dimethoxy-13-(2-methylpiperidine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15994237
methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate
CID 90766204

Frequently Asked Questions

What is the IUPAC name of methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate?
The IUPAC name of methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate (CID 11337252) is methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate.
What is the SMILES notation for methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate?
The canonical SMILES for methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate is COC(=O)[C@]12CCCC=C1C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]12.
What is the InChIKey of methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate?
The InChIKey is AOJOYTUAWIIYHP-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-15-10-12-7-9-21-17(13(12)11-16(15)25-2)20(19(23)26-3)8-5-4-6-14(20)18(21)22/h6,10-11,17H,4-5,7-9H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate?
methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12aR,12bR)-2,3-dimethoxy-8-oxo-5,6,10,11,12,12b-hexahydroisoindolo[1,2-a]isoquinoline-12a-carboxylate is sourced from PubChem (CID 11337252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).