5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C13H17NO4 — CID 11086211

IUPAC5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(c(OC)c1OC)CCN(C=O)C2
InChIInChI=1S/C13H17NO4/c1-16-11-6-9-7-14(8-15)5-4-10(9)12(17-2)13(11)18-3/h6,8H,4-5,7H2,1-3H3
InChIKeyUCGVIYHRASEYIY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.23
Rot. Bonds4

About 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 11086211) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID11086211
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(c(OC)c1OC)CCN(C=O)C2
InChIInChI=1S/C13H17NO4/c1-16-11-6-9-7-14(8-15)5-4-10(9)12(17-2)13(11)18-3/h6,8H,4-5,7H2,1-3H3
InChIKeyUCGVIYHRASEYIY-UHFFFAOYSA-N
XLogP1.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
2-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 110457131
1-(2,3,4,5-tetramethoxy-6-methylphenyl)-4-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 162659122
2-ethyl-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline
CID 110457114
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
7-ethoxy-6-ethyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399459
methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82581973
9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde
CID 20529911
methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582527
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
(1Z)-6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydroisoquinoline-2-carbaldehyde
CID 162352401
(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
CID 120955045

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 11086211) is 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(c(OC)c1OC)CCN(C=O)C2.
What is the InChIKey of 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is UCGVIYHRASEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-11-6-9-7-14(8-15)5-4-10(9)12(17-2)13(11)18-3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 251.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 11086211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).