N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide

C25H37N7O — CID 166702429

IUPACN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCN(N)/C=C(\N)c1ccc2cnc(NC(=O)C3CCC(CN4CCN(C)CC4)CC3)cc2c1
InChIInChI=1S/C25H37N7O/c1-30-9-11-32(12-10-30)16-18-3-5-19(6-4-18)25(33)29-24-14-22-13-20(23(26)17-31(2)27)7-8-21(22)15-28-24/h7-8,13-15,17-19H,3-6,9-12,16,26-27H2,1-2H3,(H,28,29,33)/b23-17-
InChIKeyCFVPUHYUUXBPMG-QJOMJCCJSA-N
MW451.62 g/mol
LogP2.29
Rot. Bonds6

About N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 166702429) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID166702429
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC NameN-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCN(N)/C=C(\N)c1ccc2cnc(NC(=O)C3CCC(CN4CCN(C)CC4)CC3)cc2c1
InChIInChI=1S/C25H37N7O/c1-30-9-11-32(12-10-30)16-18-3-5-19(6-4-18)25(33)29-24-14-22-13-20(23(26)17-31(2)27)7-8-21(22)15-28-24/h7-8,13-15,17-19H,3-6,9-12,16,26-27H2,1-2H3,(H,28,29,33)/b23-17-
InChIKeyCFVPUHYUUXBPMG-QJOMJCCJSA-N
XLogP2.29
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.29
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

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]-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
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-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
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-morpholin-4-ylacetamide
CID 166702399
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-ethyl-4-fluoropiperidine-4-carboxamide
CID 166702107
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-(oxan-4-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166702135
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide (CID 166702429) is N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide is CN(N)/C=C(\N)c1ccc2cnc(NC(=O)C3CCC(CN4CCN(C)CC4)CC3)cc2c1.
What is the InChIKey of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is CFVPUHYUUXBPMG-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H37N7O/c1-30-9-11-32(12-10-30)16-18-3-5-19(6-4-18)25(33)29-24-14-22-13-20(23(26)17-31(2)27)7-8-21(22)15-28-24/h7-8,13-15,17-19H,3-6,9-12,16,26-27H2,1-2H3,(H,28,29,33)/b23-17-.
What are the key properties of N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166702429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).