4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one

C29H26N4O4 — CID 126842802

IUPAC4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H26N4O4/c34-28(32-15-13-31(14-16-32)23-9-5-2-6-10-23)19-33-29(35)24(18-25(30-33)21-7-3-1-4-8-21)22-11-12-26-27(17-22)37-20-36-26/h1-12,17-18H,13-16,19-20H2
InChIKeyLMQCNYSRXMJDAP-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.65
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one

4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one (PubChem CID 126842802) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one
PubChem CID126842802
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H26N4O4/c34-28(32-15-13-31(14-16-32)23-9-5-2-6-10-23)19-33-29(35)24(18-25(30-33)21-7-3-1-4-8-21)22-11-12-26-27(17-22)37-20-36-26/h1-12,17-18H,13-16,19-20H2
InChIKeyLMQCNYSRXMJDAP-UHFFFAOYSA-N
XLogP3.65
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one (CID 126842802) is 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one is O=C(Cn1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one?
The InChIKey is LMQCNYSRXMJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-28(32-15-13-31(14-16-32)23-9-5-2-6-10-23)19-33-29(35)24(18-25(30-33)21-7-3-1-4-8-21)22-11-12-26-27(17-22)37-20-36-26/h1-12,17-18H,13-16,19-20H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one?
4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one has a molecular weight of 494.55 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 126842802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).