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

C31H25ClN4O4 — CID 45259276

IUPAC2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCOc1cc2ccc(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C31H24N4O4.ClH/c1-38-26-14-19-9-10-22(18-36)29(25(19)16-27(26)39-2)20-11-13-33-28(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-12-32-17-21;/h3-17,36H,18H2,1-2H3;1H
InChIKeyJWDOAWWJQKEFMA-UHFFFAOYSA-N
MW553.02 g/mol
LogP5.59
Rot. Bonds6

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

2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 45259276) has the molecular formula C31H25ClN4O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
PubChem CID45259276
Molecular FormulaC31H25ClN4O4
Molecular Weight553.02 g/mol
Exact Mass552.16
IUPAC Name2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCOc1cc2ccc(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C31H24N4O4.ClH/c1-38-26-14-19-9-10-22(18-36)29(25(19)16-27(26)39-2)20-11-13-33-28(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-12-32-17-21;/h3-17,36H,18H2,1-2H3;1H
InChIKeyJWDOAWWJQKEFMA-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

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Related Compounds

2-[4-(6,7-Diethoxy-2,3-bis-hydroxymethyl-naphthalen-1-yl)-pyridin-2-yl]-4-pyridin-3-yl-2H-phthalazin-1-one; hydrochloride
CID 6918356
2-[4-(2,3-Bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yl)-pyridin-2-yl]-2H-phthalazin-1-one
CID 10648008
2-[4-[2,3-Bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 6918353
2-[4-[6,7-Diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 6918355
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 18393036
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxyisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 21840825
1-[2-{4-(3-pyridyl)-1(2H)-phthalazinon-2-yl}-4-pyridyl]-2,3-bis(hydroxymethyl)-6-methoxy-7-ethoxynaphthalene hydrochloride
CID 22007442
2-[4-[3-(Hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 45259275
2-[4-[6-Ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
CID 45263854
1-[2-(2-Oxo-1,2-dihydroquinolin-1-yl)-4-pyridyl]-2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalene
CID 9912467
5-[4-[2,3-Bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one
CID 10768238
2-[4-[2,3-Bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-4-ylphthalazin-1-one;hydrochloride
CID 45259287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 45259276) is 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is COc1cc2ccc(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The InChIKey is JWDOAWWJQKEFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4.ClH/c1-38-26-14-19-9-10-22(18-36)29(25(19)16-27(26)39-2)20-11-13-33-28(15-20)35-31(37)24-8-4-3-7-23(24)30(34-35)21-6-5-12-32-17-21;/h3-17,36H,18H2,1-2H3;1H.
What are the key properties of 2-[4-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
2-[4-[2-(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-[2-(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 45259276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).