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

C32H27ClN4O5 — CID 45263943

IUPAC2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccccn5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C32H26N4O5.ClH/c1-40-27-14-20-13-21(17-37)25(18-38)30(24(20)16-28(27)41-2)19-10-12-34-29(15-19)36-32(39)23-8-4-3-7-22(23)31(35-36)26-9-5-6-11-33-26;/h3-16,37-38H,17-18H2,1-2H3;1H
InChIKeyOTWPJTMCVJMUIH-UHFFFAOYSA-N
MW583.04 g/mol
LogP5.09
Rot. Bonds7

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

2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride (PubChem CID 45263943) has the molecular formula C32H27ClN4O5 and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride
PubChem CID45263943
Molecular FormulaC32H27ClN4O5
Molecular Weight583.04 g/mol
Exact Mass582.17
IUPAC Name2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccccn5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C32H26N4O5.ClH/c1-40-27-14-20-13-21(17-37)25(18-38)30(24(20)16-28(27)41-2)19-10-12-34-29(15-19)36-32(39)23-8-4-3-7-22(23)31(35-36)26-9-5-6-11-33-26;/h3-16,37-38H,17-18H2,1-2H3;1H
InChIKeyOTWPJTMCVJMUIH-UHFFFAOYSA-N
XLogP5.09
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride (CID 45263943) is 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride is COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccccn5)c5ccccc5c4=O)c3)c2cc1OC.Cl.
What is the InChIKey of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride?
The InChIKey is OTWPJTMCVJMUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O5.ClH/c1-40-27-14-20-13-21(17-37)25(18-38)30(24(20)16-28(27)41-2)19-10-12-34-29(15-19)36-32(39)23-8-4-3-7-22(23)31(35-36)26-9-5-6-11-33-26;/h3-16,37-38H,17-18H2,1-2H3;1H.
What are the key properties of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride?
2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride has a molecular weight of 583.04 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 45263943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).