5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde

C13H13NO3 — CID 53392577

IUPAC5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde
SMILESCOc1ccc(OC)c2c(C=O)nc(C)cc12
InChIInChI=1S/C13H13NO3/c1-8-6-9-11(16-2)4-5-12(17-3)13(9)10(7-15)14-8/h4-7H,1-3H3
InChIKeyIHVWMGSJPGADKB-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.37
Rot. Bonds3

About 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde

5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde (PubChem CID 53392577) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde
PubChem CID53392577
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde
SMILESCOc1ccc(OC)c2c(C=O)nc(C)cc12
InChIInChI=1S/C13H13NO3/c1-8-6-9-11(16-2)4-5-12(17-3)13(9)10(7-15)14-8/h4-7H,1-3H3
InChIKeyIHVWMGSJPGADKB-UHFFFAOYSA-N
XLogP2.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.37
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

5,8-dimethoxy-2-methylquinoline-3-carbaldehyde
CID 15672393
3-[(3,4-dimethoxy-2-pyridinyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 103173022
3-[(2-methoxyphenyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 78929164
4-(dimethylamino)-6-methoxy-2-methylquinoline-5-carbaldehyde
CID 82573899
5,8-dimethoxy-4-(methoxymethoxy)naphthalene-2-carbaldehyde
CID 11334863
5-methoxy-1,3-dimethylisoquinoline-6-carbaldehyde
CID 84681062
3-methoxy-2,6-dimethylpyridine-4-carbaldehyde
CID 84652102
2-ethenyl-3-methoxy-4,6-dimethylpyridine
CID 163279031
1,4,5,8-tetramethoxynaphthalene
CID 10220551
3-[(3-methoxyphenyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 78929137
3-methyl-9H-pyrido[3,4-b]indole-1-carbaldehyde
CID 82394891
6-(difluoromethyl)-3-methoxy-5-methylpyridine-2-carbaldehyde
CID 118814889

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde?
The IUPAC name of 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde (CID 53392577) is 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde.
What is the SMILES notation for 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde?
The canonical SMILES for 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde is COc1ccc(OC)c2c(C=O)nc(C)cc12.
What is the InChIKey of 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde?
The InChIKey is IHVWMGSJPGADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-6-9-11(16-2)4-5-12(17-3)13(9)10(7-15)14-8/h4-7H,1-3H3.
What are the key properties of 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde?
5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde has a molecular weight of 231.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-3-methylisoquinoline-1-carbaldehyde is sourced from PubChem (CID 53392577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).