1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine

C36H38N6O3 — CID 91319135

IUPAC1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine
SMILESCNc1cc2cc(C(=O)O)ccc2c(C)n1.CNc1cc2cc(C)ccc2c(C)n1.CNc1cc2cc(C=O)ccc2c(C)n1
InChIInChI=1S/C12H12N2O2.C12H12N2O.C12H14N2/c1-7-10-4-3-8(12(15)16)5-9(10)6-11(13-2)14-7;1-8-11-4-3-9(7-15)5-10(11)6-12(13-2)14-8;1-8-4-5-11-9(2)14-12(13-3)7-10(11)6-8/h3-6H,1-2H3,(H,13,14)(H,15,16);3-7H,1-2H3,(H,13,14);4-7H,1-3H3,(H,13,14)
InChIKeyOXUOPWKARHFQLS-UHFFFAOYSA-N
MW602.74 g/mol
LogP7.57
Rot. Bonds5

About 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine

1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine (PubChem CID 91319135) has the molecular formula C36H38N6O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine.

Molecular Properties

Compound Name1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine
PubChem CID91319135
Molecular FormulaC36H38N6O3
Molecular Weight602.74 g/mol
Exact Mass602.30
IUPAC Name1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine
SMILESCNc1cc2cc(C(=O)O)ccc2c(C)n1.CNc1cc2cc(C)ccc2c(C)n1.CNc1cc2cc(C=O)ccc2c(C)n1
InChIInChI=1S/C12H12N2O2.C12H12N2O.C12H14N2/c1-7-10-4-3-8(12(15)16)5-9(10)6-11(13-2)14-7;1-8-11-4-3-9(7-15)5-10(11)6-12(13-2)14-8;1-8-4-5-11-9(2)14-12(13-3)7-10(11)6-8/h3-6H,1-2H3,(H,13,14)(H,15,16);3-7H,1-2H3,(H,13,14);4-7H,1-3H3,(H,13,14)
InChIKeyOXUOPWKARHFQLS-UHFFFAOYSA-N
XLogP7.57
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine?
The IUPAC name of 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine (CID 91319135) is 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine.
What is the SMILES notation for 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine?
The canonical SMILES for 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine is CNc1cc2cc(C(=O)O)ccc2c(C)n1.CNc1cc2cc(C)ccc2c(C)n1.CNc1cc2cc(C=O)ccc2c(C)n1.
What is the InChIKey of 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine?
The InChIKey is OXUOPWKARHFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C12H12N2O.C12H14N2/c1-7-10-4-3-8(12(15)16)5-9(10)6-11(13-2)14-7;1-8-11-4-3-9(7-15)5-10(11)6-12(13-2)14-8;1-8-4-5-11-9(2)14-12(13-3)7-10(11)6-8/h3-6H,1-2H3,(H,13,14)(H,15,16);3-7H,1-2H3,(H,13,14);4-7H,1-3H3,(H,13,14).
What are the key properties of 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine?
1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine has a molecular weight of 602.74 g/mol, XLogP of 7.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylamino)isoquinoline-6-carbaldehyde;1-methyl-3-(methylamino)isoquinoline-6-carboxylic acid;N,1,6-trimethylisoquinolin-3-amine is sourced from PubChem (CID 91319135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).