1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine

C24H28N8O — CID 143028455

IUPAC1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine
SMILESCc1cc2c(N)nccc2cc1C(N)=O.Cc1ccc2c(N)nccc2c1.[H]/N=C/N=C(\C)N
InChIInChI=1S/C11H11N3O.C10H10N2.C3H7N3/c1-6-4-9-7(2-3-14-10(9)12)5-8(6)11(13)15;1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-3(5)6-2-4/h2-5H,1H3,(H2,12,14)(H2,13,15);2-6H,1H3,(H2,11,12);2H,1H3,(H3,4,5,6)
InChIKeySWOUQIUXQBUQMM-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.32
Rot. Bonds2

About 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine

1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine (PubChem CID 143028455) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine.

Molecular Properties

Compound Name1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine
PubChem CID143028455
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine
SMILESCc1cc2c(N)nccc2cc1C(N)=O.Cc1ccc2c(N)nccc2c1.[H]/N=C/N=C(\C)N
InChIInChI=1S/C11H11N3O.C10H10N2.C3H7N3/c1-6-4-9-7(2-3-14-10(9)12)5-8(6)11(13)15;1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-3(5)6-2-4/h2-5H,1H3,(H2,12,14)(H2,13,15);2-6H,1H3,(H2,11,12);2H,1H3,(H3,4,5,6)
InChIKeySWOUQIUXQBUQMM-UHFFFAOYSA-N
XLogP3.32
TPSA183.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine?
The IUPAC name of 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine (CID 143028455) is 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine.
What is the SMILES notation for 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine?
The canonical SMILES for 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine is Cc1cc2c(N)nccc2cc1C(N)=O.Cc1ccc2c(N)nccc2c1.[H]/N=C/N=C(\C)N.
What is the InChIKey of 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine?
The InChIKey is SWOUQIUXQBUQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O.C10H10N2.C3H7N3/c1-6-4-9-7(2-3-14-10(9)12)5-8(6)11(13)15;1-7-2-3-9-8(6-7)4-5-12-10(9)11;1-3(5)6-2-4/h2-5H,1H3,(H2,12,14)(H2,13,15);2-6H,1H3,(H2,11,12);2H,1H3,(H3,4,5,6).
What are the key properties of 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine?
1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine has a molecular weight of 444.54 g/mol, XLogP of 3.32, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-methylisoquinoline-6-carboxamide;N'-methanimidoylethanimidamide;6-methylisoquinolin-1-amine is sourced from PubChem (CID 143028455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).