6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one

C36H31N7O4 — CID 20728198

IUPAC6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESCCOc1cc2c(C3=CCNC(n4nc(-c5cccnc5)c5ccccc5c4=O)=C3)nn(Cc3cccnc3)c(=O)c2cc1OCC
InChIInChI=1S/C36H31N7O4/c1-3-46-30-18-28-29(19-31(30)47-4-2)35(44)42(22-23-9-7-14-37-20-23)40-33(28)24-13-16-39-32(17-24)43-36(45)27-12-6-5-11-26(27)34(41-43)25-10-8-15-38-21-25/h5-15,17-21,39H,3-4,16,22H2,1-2H3
InChIKeyQIKHRAJLIZANKB-UHFFFAOYSA-N
MW625.69 g/mol
LogP4.89
Rot. Bonds9

About 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one

6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one (PubChem CID 20728198) has the molecular formula C36H31N7O4 and a molecular weight of 625.69 g/mol. Its IUPAC name is 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one
PubChem CID20728198
Molecular FormulaC36H31N7O4
Molecular Weight625.69 g/mol
Exact Mass625.24
IUPAC Name6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESCCOc1cc2c(C3=CCNC(n4nc(-c5cccnc5)c5ccccc5c4=O)=C3)nn(Cc3cccnc3)c(=O)c2cc1OCC
InChIInChI=1S/C36H31N7O4/c1-3-46-30-18-28-29(19-31(30)47-4-2)35(44)42(22-23-9-7-14-37-20-23)40-33(28)24-13-16-39-32(17-24)43-36(45)27-12-6-5-11-26(27)34(41-43)25-10-8-15-38-21-25/h5-15,17-21,39H,3-4,16,22H2,1-2H3
InChIKeyQIKHRAJLIZANKB-UHFFFAOYSA-N
XLogP4.89
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one?
The IUPAC name of 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one (CID 20728198) is 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one?
The canonical SMILES for 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one is CCOc1cc2c(C3=CCNC(n4nc(-c5cccnc5)c5ccccc5c4=O)=C3)nn(Cc3cccnc3)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one?
The InChIKey is QIKHRAJLIZANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7O4/c1-3-46-30-18-28-29(19-31(30)47-4-2)35(44)42(22-23-9-7-14-37-20-23)40-33(28)24-13-16-39-32(17-24)43-36(45)27-12-6-5-11-26(27)34(41-43)25-10-8-15-38-21-25/h5-15,17-21,39H,3-4,16,22H2,1-2H3.
What are the key properties of 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one?
6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one has a molecular weight of 625.69 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-[6-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-1,2-dihydropyridin-4-yl]-2-(pyridin-3-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 20728198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).