6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one

C31H35N5O2 — CID 89054137

IUPAC6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one
SMILESC=C/C(=C\N=C(/C)c1cccc(Cn2nc(-c3cccc(C(=C)N)c3)ccc2=O)c1)OCC1CCNCC1
InChIInChI=1S/C31H35N5O2/c1-4-29(38-21-24-13-15-33-16-14-24)19-34-23(3)27-9-5-7-25(17-27)20-36-31(37)12-11-30(35-36)28-10-6-8-26(18-28)22(2)32/h4-12,17-19,24,33H,1-2,13-16,20-21,32H2,3H3/b29-19+,34-23+
InChIKeyDWOBAEQOIKYOSL-POJSDSRVSA-N
MW509.65 g/mol
LogP4.74
Rot. Bonds10

About 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one

6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one (PubChem CID 89054137) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one
PubChem CID89054137
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one
SMILESC=C/C(=C\N=C(/C)c1cccc(Cn2nc(-c3cccc(C(=C)N)c3)ccc2=O)c1)OCC1CCNCC1
InChIInChI=1S/C31H35N5O2/c1-4-29(38-21-24-13-15-33-16-14-24)19-34-23(3)27-9-5-7-25(17-27)20-36-31(37)12-11-30(35-36)28-10-6-8-26(18-28)22(2)32/h4-12,17-19,24,33H,1-2,13-16,20-21,32H2,3H3/b29-19+,34-23+
InChIKeyDWOBAEQOIKYOSL-POJSDSRVSA-N
XLogP4.74
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one (CID 89054137) is 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one is C=C/C(=C\N=C(/C)c1cccc(Cn2nc(-c3cccc(C(=C)N)c3)ccc2=O)c1)OCC1CCNCC1.
What is the InChIKey of 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one?
The InChIKey is DWOBAEQOIKYOSL-POJSDSRVSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-4-29(38-21-24-13-15-33-16-14-24)19-34-23(3)27-9-5-7-25(17-27)20-36-31(37)12-11-30(35-36)28-10-6-8-26(18-28)22(2)32/h4-12,17-19,24,33H,1-2,13-16,20-21,32H2,3H3/b29-19+,34-23+.
What are the key properties of 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one?
6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one has a molecular weight of 509.65 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 89054137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).