2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol

C19H25NO4 — CID 162802318

IUPAC2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
SMILESCOc1cc2c(cc1OC)C13CC(OC)CCC1=CCN3CC2O
InChIInChI=1S/C19H25NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h6,8-9,13,16,21H,4-5,7,10-11H2,1-3H3
InChIKeyOKOWTOMZIDGJAC-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.39
Rot. Bonds3

About 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol

2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol (PubChem CID 162802318) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol.

Molecular Properties

Compound Name2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
PubChem CID162802318
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
SMILESCOc1cc2c(cc1OC)C13CC(OC)CCC1=CCN3CC2O
InChIInChI=1S/C19H25NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h6,8-9,13,16,21H,4-5,7,10-11H2,1-3H3
InChIKeyOKOWTOMZIDGJAC-UHFFFAOYSA-N
XLogP2.39
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,9-diol
CID 73064888
(13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 129317090
(2R,9R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 11336443
(2R,9R,13bR)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 162917505
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
CID 22295116
4,17-dimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraen-5-ol
CID 162914620
(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
CID 162991085
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 11811109
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14334290
[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate
CID 11393681
(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline
CID 134926125

Frequently Asked Questions

What is the IUPAC name of 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol?
The IUPAC name of 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol (CID 162802318) is 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol.
What is the SMILES notation for 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol?
The canonical SMILES for 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol is COc1cc2c(cc1OC)C13CC(OC)CCC1=CCN3CC2O.
What is the InChIKey of 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol?
The InChIKey is OKOWTOMZIDGJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h6,8-9,13,16,21H,4-5,7,10-11H2,1-3H3.
What are the key properties of 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol?
2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol has a molecular weight of 331.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol is sourced from PubChem (CID 162802318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).