[3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride

C36H31ClN4O7 — CID 45263853

IUPAC[3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride
SMILESCOc1cc2cc(COC(C)=O)c(COC(C)=O)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C36H30N4O7.ClH/c1-21(41)46-19-26-14-25-15-31(44-3)32(45-4)17-29(25)34(30(26)20-47-22(2)42)23-11-13-38-33(16-23)40-36(43)28-10-6-5-9-27(28)35(39-40)24-8-7-12-37-18-24;/h5-18H,19-20H2,1-4H3;1H
InChIKeyIMSSXFSSNBNULA-UHFFFAOYSA-N
MW667.12 g/mol
LogP6.23
Rot. Bonds9

About [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride

[3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride (PubChem CID 45263853) has the molecular formula C36H31ClN4O7 and a molecular weight of 667.12 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride
PubChem CID45263853
Molecular FormulaC36H31ClN4O7
Molecular Weight667.12 g/mol
Exact Mass666.19
IUPAC Name[3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride
SMILESCOc1cc2cc(COC(C)=O)c(COC(C)=O)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C36H30N4O7.ClH/c1-21(41)46-19-26-14-25-15-31(44-3)32(45-4)17-29(25)34(30(26)20-47-22(2)42)23-11-13-38-33(16-23)40-36(43)28-10-6-5-9-27(28)35(39-40)24-8-7-12-37-18-24;/h5-18H,19-20H2,1-4H3;1H
InChIKeyIMSSXFSSNBNULA-UHFFFAOYSA-N
XLogP6.23
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride?
The IUPAC name of [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride (CID 45263853) is [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride.
What is the SMILES notation for [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride?
The canonical SMILES for [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride is COc1cc2cc(COC(C)=O)c(COC(C)=O)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl.
What is the InChIKey of [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride?
The InChIKey is IMSSXFSSNBNULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O7.ClH/c1-21(41)46-19-26-14-25-15-31(44-3)32(45-4)17-29(25)34(30(26)20-47-22(2)42)23-11-13-38-33(16-23)40-36(43)28-10-6-5-9-27(28)35(39-40)24-8-7-12-37-18-24;/h5-18H,19-20H2,1-4H3;1H.
What are the key properties of [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride?
[3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride has a molecular weight of 667.12 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride is sourced from PubChem (CID 45263853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).