2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol

C21H29NO4 — CID 78011333

IUPAC2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol
SMILESCOC(C)=C(CO)C1=C(C)CN2C(C)Cc3cc(OC)c(O)cc3C2C1
InChIInChI=1S/C21H29NO4/c1-12-10-22-13(2)6-15-7-21(26-5)20(24)9-17(15)19(22)8-16(12)18(11-23)14(3)25-4/h7,9,13,19,23-24H,6,8,10-11H2,1-5H3
InChIKeyJRKACQUJPZZPLZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.32
Rot. Bonds4

About 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol

2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol (PubChem CID 78011333) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol.

Molecular Properties

Compound Name2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol
PubChem CID78011333
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol
SMILESCOC(C)=C(CO)C1=C(C)CN2C(C)Cc3cc(OC)c(O)cc3C2C1
InChIInChI=1S/C21H29NO4/c1-12-10-22-13(2)6-15-7-21(26-5)20(24)9-17(15)19(22)8-16(12)18(11-23)14(3)25-4/h7,9,13,19,23-24H,6,8,10-11H2,1-5H3
InChIKeyJRKACQUJPZZPLZ-UHFFFAOYSA-N
XLogP3.32
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol with MolForge

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Related Compounds

9-methoxy-2-(2-methoxyprop-1-enyl)-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol
CID 78011326
3,9,12-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
CID 78011377
(6R,13aS)-3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol
CID 71109992
(6R)-2,3,9,10-tetramethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline
CID 90073500
(6S)-2,3,9,10-tetramethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline
CID 90073371
(8R,13aS)-3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 639024
(3,9,11-trimethoxy-6-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-12-yl)methanol
CID 78011332
(13aS)-3-methoxy-9,11-dimethyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 70692656
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol
CID 102421887
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol?
The IUPAC name of 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol (CID 78011333) is 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol.
What is the SMILES notation for 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol?
The canonical SMILES for 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol is COC(C)=C(CO)C1=C(C)CN2C(C)Cc3cc(OC)c(O)cc3C2C1.
What is the InChIKey of 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol?
The InChIKey is JRKACQUJPZZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-12-10-22-13(2)6-15-7-21(26-5)20(24)9-17(15)19(22)8-16(12)18(11-23)14(3)25-4/h7,9,13,19,23-24H,6,8,10-11H2,1-5H3.
What are the key properties of 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol?
2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol has a molecular weight of 359.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methoxybut-2-en-2-yl)-9-methoxy-3,6-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-10-ol is sourced from PubChem (CID 78011333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).