6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine

C18H24N6 — CID 166954392

IUPAC6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(=C/N)N(C)N)ccc2cn1)C1CCNC1
InChIInChI=1S/C18H24N6/c1-12(14-5-6-21-10-14)23-18-8-16-7-13(17(9-19)24(2)20)3-4-15(16)11-22-18/h3-4,7-9,11,14,21H,1,5-6,10,19-20H2,2H3,(H,22,23)/b17-9-
InChIKeyKQOUEJDATFLHEB-MFOYZWKCSA-N
MW324.43 g/mol
LogP1.83
Rot. Bonds5

About 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine

6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine (PubChem CID 166954392) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine
PubChem CID166954392
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(=C/N)N(C)N)ccc2cn1)C1CCNC1
InChIInChI=1S/C18H24N6/c1-12(14-5-6-21-10-14)23-18-8-16-7-13(17(9-19)24(2)20)3-4-15(16)11-22-18/h3-4,7-9,11,14,21H,1,5-6,10,19-20H2,2H3,(H,22,23)/b17-9-
InChIKeyKQOUEJDATFLHEB-MFOYZWKCSA-N
XLogP1.83
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-propylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954348
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166702135
N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine
CID 166954399
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954454
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
3-N-(1-cyclopropylethenyl)-7-N-propan-2-ylisoquinoline-3,7-diamine
CID 129170243
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine?
The IUPAC name of 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine (CID 166954392) is 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine.
What is the SMILES notation for 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine?
The canonical SMILES for 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine is C=C(Nc1cc2cc(/C(=C/N)N(C)N)ccc2cn1)C1CCNC1.
What is the InChIKey of 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine?
The InChIKey is KQOUEJDATFLHEB-MFOYZWKCSA-N. The full InChI is InChI=1S/C18H24N6/c1-12(14-5-6-21-10-14)23-18-8-16-7-13(17(9-19)24(2)20)3-4-15(16)11-22-18/h3-4,7-9,11,14,21H,1,5-6,10,19-20H2,2H3,(H,22,23)/b17-9-.
What are the key properties of 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine?
6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine has a molecular weight of 324.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine is sourced from PubChem (CID 166954392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).