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

C31H25ClN4O4 — CID 45259275

IUPAC2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCOc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C31H24N4O4.ClH/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;1H
InChIKeyKFWBDDNXWCUTGW-UHFFFAOYSA-N
MW553.02 g/mol
LogP5.59
Rot. Bonds6

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

2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 45259275) has the molecular formula C31H25ClN4O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
PubChem CID45259275
Molecular FormulaC31H25ClN4O4
Molecular Weight553.02 g/mol
Exact Mass552.16
IUPAC Name2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCOc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C31H24N4O4.ClH/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;1H
InChIKeyKFWBDDNXWCUTGW-UHFFFAOYSA-N
XLogP5.59
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 55.59
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;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

CID 6918356
CID 6918356
CID 10648008
CID 10648008
CID 6918353
CID 6918353
CID 6918355
CID 6918355
CID 18393036
CID 18393036
CID 21840825
CID 21840825
CID 22007442
CID 22007442
CID 45263854
CID 45263854
CID 9912467
CID 9912467
CID 10768238
CID 10768238
CID 45259287
CID 45259287
CID 45260745
CID 45260745

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;hydrochloride?
The IUPAC name of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 45259275) is 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is COc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The InChIKey is KFWBDDNXWCUTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4.ClH/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;1H.
What are the key properties of 2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
2-[4-[3-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride has a molecular weight of 553.02 g/mol, XLogP of 5.59, 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;hydrochloride is sourced from PubChem (CID 45259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).