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

C28H36N6 — CID 145392354

IUPAC6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
SMILESC=C/C(=C\N(C)C)c1ccc2cnc(NCCCc3ccnc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C28H36N6/c1-5-23(21-32(2)3)24-8-9-25-20-31-27(19-26(25)18-24)29-11-6-7-22-10-12-30-28(17-22)34-15-13-33(4)14-16-34/h5,8-10,12,17-21H,1,6-7,11,13-16H2,2-4H3,(H,29,31)/b23-21+
InChIKeyGWWZDGPUTRFBLC-XTQSDGFTSA-N
MW456.64 g/mol
LogP4.51
Rot. Bonds9

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

6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine (PubChem CID 145392354) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
PubChem CID145392354
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
SMILESC=C/C(=C\N(C)C)c1ccc2cnc(NCCCc3ccnc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C28H36N6/c1-5-23(21-32(2)3)24-8-9-25-20-31-27(19-26(25)18-24)29-11-6-7-22-10-12-30-28(17-22)34-15-13-33(4)14-16-34/h5,8-10,12,17-21H,1,6-7,11,13-16H2,2-4H3,(H,29,31)/b23-21+
InChIKeyGWWZDGPUTRFBLC-XTQSDGFTSA-N
XLogP4.51
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
CID 145392347
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
N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine
CID 145392531
N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
CID 145392051
1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 145392249
1-methyl-4-(4-propyl-2-pyridinyl)piperazine
CID 145392081
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
1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 145392446
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
6-[6-(diethylamino)pyrazin-2-yl]-N-methylisoquinolin-3-amine;1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine
CID 142575352
2-methyl-N-[[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 62279824

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine?
The IUPAC name of 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) is 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine is C=C/C(=C\N(C)C)c1ccc2cnc(NCCCc3ccnc(N4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine?
The InChIKey is GWWZDGPUTRFBLC-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H36N6/c1-5-23(21-32(2)3)24-8-9-25-20-31-27(19-26(25)18-24)29-11-6-7-22-10-12-30-28(17-22)34-15-13-33(4)14-16-34/h5,8-10,12,17-21H,1,6-7,11,13-16H2,2-4H3,(H,29,31)/b23-21+.
What are the key properties of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine?
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine has a molecular weight of 456.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine is sourced from PubChem (CID 145392354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).