6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

C24H34N6O — CID 166702135

IUPAC6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C24H34N6O/c1-17(18-5-9-30(10-6-18)22-7-11-31-12-8-22)28-24-14-21-13-19(23(25)16-29(2)26)3-4-20(21)15-27-24/h3-4,13-16,18,22H,1,5-12,25-26H2,2H3,(H,27,28)/b23-16-
InChIKeyOBFTZCRLGMKXQX-KQWNVCNZSA-N
MW422.58 g/mol
LogP3.11
Rot. Bonds6

About 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (PubChem CID 166702135) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
PubChem CID166702135
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C24H34N6O/c1-17(18-5-9-30(10-6-18)22-7-11-31-12-8-22)28-24-14-21-13-19(23(25)16-29(2)26)3-4-20(21)15-27-24/h3-4,13-16,18,22H,1,5-12,25-26H2,2H3,(H,27,28)/b23-16-
InChIKeyOBFTZCRLGMKXQX-KQWNVCNZSA-N
XLogP3.11
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
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-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 166702399
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
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-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-(4-methylmorpholin-2-yl)acetamide
CID 166702158
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]acetamide
CID 166702483
N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine
CID 166954917

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (CID 166702135) is 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(/C(N)=C/N(C)N)ccc2cn1)C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The InChIKey is OBFTZCRLGMKXQX-KQWNVCNZSA-N. The full InChI is InChI=1S/C24H34N6O/c1-17(18-5-9-30(10-6-18)22-7-11-31-12-8-22)28-24-14-21-13-19(23(25)16-29(2)26)3-4-20(21)15-27-24/h3-4,13-16,18,22H,1,5-12,25-26H2,2H3,(H,27,28)/b23-16-.
What are the key properties of 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 422.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166702135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).