2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one

C30H30N4O2 — CID 139074783

IUPAC2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one
SMILESO=C(CCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H30N4O2/c35-28(33-20-18-32(19-21-33)23-24-10-4-1-5-11-24)16-17-34-29(36)22-27(25-12-6-2-7-13-25)30(31-34)26-14-8-3-9-15-26/h1-15,22H,16-21,23H2
InChIKeyRCWHUBFQJGEDLB-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.31
Rot. Bonds7

About 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one (PubChem CID 139074783) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one
PubChem CID139074783
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one
SMILESO=C(CCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H30N4O2/c35-28(33-20-18-32(19-21-33)23-24-10-4-1-5-11-24)16-17-34-29(36)22-27(25-12-6-2-7-13-25)30(31-34)26-14-8-3-9-15-26/h1-15,22H,16-21,23H2
InChIKeyRCWHUBFQJGEDLB-UHFFFAOYSA-N
XLogP4.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one (CID 139074783) is 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one is O=C(CCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
The InChIKey is RCWHUBFQJGEDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c35-28(33-20-18-32(19-21-33)23-24-10-4-1-5-11-24)16-17-34-29(36)22-27(25-12-6-2-7-13-25)30(31-34)26-14-8-3-9-15-26/h1-15,22H,16-21,23H2.
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one has a molecular weight of 478.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one is sourced from PubChem (CID 139074783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).