2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one

C31H24N4O4 — CID 10816539

IUPAC2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
SMILESCOc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C31H24N4O4/c1-38-27-14-22-12-19(18-36)13-25(26(22)16-28(27)39-2)20-9-11-33-29(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-10-32-17-21/h3-17,36H,18H2,1-2H3
InChIKeyPVROZLBFLOWVPM-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one

2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one (PubChem CID 10816539) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
PubChem CID10816539
Molecular FormulaC31H24N4O4
Molecular Weight516.56 g/mol
Exact Mass516.18
IUPAC Name2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
SMILESCOc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C31H24N4O4/c1-38-27-14-22-12-19(18-36)13-25(26(22)16-28(27)39-2)20-9-11-33-29(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-10-32-17-21/h3-17,36H,18H2,1-2H3
InChIKeyPVROZLBFLOWVPM-UHFFFAOYSA-N
XLogP5.17
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one (CID 10816539) is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one is COc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is PVROZLBFLOWVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4/c1-38-27-14-22-12-19(18-36)13-25(26(22)16-28(27)39-2)20-9-11-33-29(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-10-32-17-21/h3-17,36H,18H2,1-2H3.
What are the key properties of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 516.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 10816539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).