6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine

C28H34N6 — CID 166786865

IUPAC6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
SMILESC=C/C(=C(/C)N(C)C)c1ccc2cnc(NC(=C)c3ccnc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C28H34N6/c1-7-26(21(3)32(4)5)23-8-9-24-19-30-27(17-25(24)16-23)31-20(2)22-10-11-29-28(18-22)34-14-12-33(6)13-15-34/h7-11,16-19H,1-2,12-15H2,3-6H3,(H,30,31)/b26-21+
InChIKeyWMMXEHGVKNRKGN-YYADALCUSA-N
MW454.62 g/mol
LogP4.94
Rot. Bonds7

About 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine

6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (PubChem CID 166786865) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
PubChem CID166786865
Molecular FormulaC28H34N6
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
SMILESC=C/C(=C(/C)N(C)C)c1ccc2cnc(NC(=C)c3ccnc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C28H34N6/c1-7-26(21(3)32(4)5)23-8-9-24-19-30-27(17-25(24)16-23)31-20(2)22-10-11-29-28(18-22)34-14-12-33(6)13-15-34/h7-11,16-19H,1-2,12-15H2,3-6H3,(H,30,31)/b26-21+
InChIKeyWMMXEHGVKNRKGN-YYADALCUSA-N
XLogP4.94
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
CID 145392223
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575414
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392368
N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
CID 166787393
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
CID 145392354
N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166787436
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 166787246
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577
N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
CID 134399511
N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 145392566

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (CID 166786865) is 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is C=C/C(=C(/C)N(C)C)c1ccc2cnc(NC(=C)c3ccnc(N4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The InChIKey is WMMXEHGVKNRKGN-YYADALCUSA-N. The full InChI is InChI=1S/C28H34N6/c1-7-26(21(3)32(4)5)23-8-9-24-19-30-27(17-25(24)16-23)31-20(2)22-10-11-29-28(18-22)34-14-12-33(6)13-15-34/h7-11,16-19H,1-2,12-15H2,3-6H3,(H,30,31)/b26-21+.
What are the key properties of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine has a molecular weight of 454.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166786865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).