3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one

C26H30N4O — CID 143135814

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one
SMILESC=C/C=C(\C=C/C)c1cc(-c2cc3cc(CN4CCCC(C)C4)ccc3[nH]2)c(=O)[nH]n1
InChIInChI=1S/C26H30N4O/c1-4-7-20(8-5-2)24-15-22(26(31)29-28-24)25-14-21-13-19(10-11-23(21)27-25)17-30-12-6-9-18(3)16-30/h4-5,7-8,10-11,13-15,18,27H,1,6,9,12,16-17H2,2-3H3,(H,29,31)/b8-5-,20-7+
InChIKeyQAUCXNJDBBSJOT-HRAXFZPJSA-N
MW414.55 g/mol
LogP5.30
Rot. Bonds6

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one (PubChem CID 143135814) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one
PubChem CID143135814
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one
SMILESC=C/C=C(\C=C/C)c1cc(-c2cc3cc(CN4CCCC(C)C4)ccc3[nH]2)c(=O)[nH]n1
InChIInChI=1S/C26H30N4O/c1-4-7-20(8-5-2)24-15-22(26(31)29-28-24)25-14-21-13-19(10-11-23(21)27-25)17-30-12-6-9-18(3)16-30/h4-5,7-8,10-11,13-15,18,27H,1,6,9,12,16-17H2,2-3H3,(H,29,31)/b8-5-,20-7+
InChIKeyQAUCXNJDBBSJOT-HRAXFZPJSA-N
XLogP5.30
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one (CID 143135814) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one is C=C/C=C(\C=C/C)c1cc(-c2cc3cc(CN4CCCC(C)C4)ccc3[nH]2)c(=O)[nH]n1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one?
The InChIKey is QAUCXNJDBBSJOT-HRAXFZPJSA-N. The full InChI is InChI=1S/C26H30N4O/c1-4-7-20(8-5-2)24-15-22(26(31)29-28-24)25-14-21-13-19(10-11-23(21)27-25)17-30-12-6-9-18(3)16-30/h4-5,7-8,10-11,13-15,18,27H,1,6,9,12,16-17H2,2-3H3,(H,29,31)/b8-5-,20-7+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one has a molecular weight of 414.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[5-[(3-methylpiperidin-1-yl)methyl]-1H-indol-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 143135814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).