6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine

C25H31N5 — CID 145392625

IUPAC6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
SMILESCC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C25H31N5/c1-5-24(19-8-6-18(7-9-19)12-17(2)3)29-25-14-22-13-20(23(26)16-30(4)27)10-11-21(22)15-28-25/h5-11,13-17H,12,26-27H2,1-4H3,(H,28,29)/b23-16-,24-5?
InChIKeyOTLNFALWCQIQGN-JETJVVDUSA-N
MW401.56 g/mol
LogP4.97
Rot. Bonds7

About 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine

6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine (PubChem CID 145392625) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
PubChem CID145392625
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC Name6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
SMILESCC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C25H31N5/c1-5-24(19-8-6-18(7-9-19)12-17(2)3)29-25-14-22-13-20(23(26)16-30(4)27)10-11-21(22)15-28-25/h5-11,13-17H,12,26-27H2,1-4H3,(H,28,29)/b23-16-,24-5?
InChIKeyOTLNFALWCQIQGN-JETJVVDUSA-N
XLogP4.97
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine with MolForge

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Related Compounds

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
CID 166702483
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-propylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954348
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(3-methyloxetan-3-yl)methyl]piperidine-4-carboxamide
CID 166702478
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 166702207
N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine
CID 166787189
N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine
CID 166787118
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363
N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
CID 145392347
5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide
CID 166787141

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine?
The IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine (CID 145392625) is 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine is CC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)c1ccc(CC(C)C)cc1.
What is the InChIKey of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine?
The InChIKey is OTLNFALWCQIQGN-JETJVVDUSA-N. The full InChI is InChI=1S/C25H31N5/c1-5-24(19-8-6-18(7-9-19)12-17(2)3)29-25-14-22-13-20(23(26)16-30(4)27)10-11-21(22)15-28-25/h5-11,13-17H,12,26-27H2,1-4H3,(H,28,29)/b23-16-,24-5?.
What are the key properties of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine?
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine has a molecular weight of 401.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine is sourced from PubChem (CID 145392625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).