3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one

C26H29N5O2 — CID 158644792

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CCC(C)(O)CC2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C26H29N5O2/c1-19-18-21(30-16-12-26(2,33)13-17-30)8-9-23(19)31-15-11-24(32)25(29-31)22(10-14-27)28-20-6-4-3-5-7-20/h3-11,14-15,18,33H,12-13,16-17,27H2,1-2H3/b14-10?,28-22+
InChIKeyJDMFBFPPQSMRGX-FNRAUEAJSA-N
MW443.55 g/mol
LogP3.49
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one (PubChem CID 158644792) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
PubChem CID158644792
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CCC(C)(O)CC2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C26H29N5O2/c1-19-18-21(30-16-12-26(2,33)13-17-30)8-9-23(19)31-15-11-24(32)25(29-31)22(10-14-27)28-20-6-4-3-5-7-20/h3-11,14-15,18,33H,12-13,16-17,27H2,1-2H3/b14-10?,28-22+
InChIKeyJDMFBFPPQSMRGX-FNRAUEAJSA-N
XLogP3.49
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one (CID 158644792) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one is Cc1cc(N2CCC(C)(O)CC2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The InChIKey is JDMFBFPPQSMRGX-FNRAUEAJSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-19-18-21(30-16-12-26(2,33)13-17-30)8-9-23(19)31-15-11-24(32)25(29-31)22(10-14-27)28-20-6-4-3-5-7-20/h3-11,14-15,18,33H,12-13,16-17,27H2,1-2H3/b14-10?,28-22+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one has a molecular weight of 443.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one is sourced from PubChem (CID 158644792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).