dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride

C34H27ClN4O7 — CID 45259270

IUPACdimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc2cc(OC)c(OC)cc2c(-c2ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c2)c1C(=O)OC.Cl
InChIInChI=1S/C34H26N4O7.ClH/c1-42-26-15-21-14-25(33(40)44-3)30(34(41)45-4)29(24(21)17-27(26)43-2)19-11-13-36-28(16-19)38-32(39)23-10-6-5-9-22(23)31(37-38)20-8-7-12-35-18-20;/h5-18H,1-4H3;1H
InChIKeyBKJRZFQJTHYCRM-UHFFFAOYSA-N
MW639.06 g/mol
LogP5.68
Rot. Bonds7

About dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride

dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride (PubChem CID 45259270) has the molecular formula C34H27ClN4O7 and a molecular weight of 639.06 g/mol. Its IUPAC name is dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride
PubChem CID45259270
Molecular FormulaC34H27ClN4O7
Molecular Weight639.06 g/mol
Exact Mass638.16
IUPAC Namedimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc2cc(OC)c(OC)cc2c(-c2ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c2)c1C(=O)OC.Cl
InChIInChI=1S/C34H26N4O7.ClH/c1-42-26-15-21-14-25(33(40)44-3)30(34(41)45-4)29(24(21)17-27(26)43-2)19-11-13-36-28(16-19)38-32(39)23-10-6-5-9-22(23)31(37-38)20-8-7-12-35-18-20;/h5-18H,1-4H3;1H
InChIKeyBKJRZFQJTHYCRM-UHFFFAOYSA-N
XLogP5.68
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride with MolForge

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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
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
2-[4-[2,3-Bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-2-ylphthalazin-1-one;hydrochloride
CID 45263943

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride (CID 45259270) is dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride is COC(=O)c1cc2cc(OC)c(OC)cc2c(-c2ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c2)c1C(=O)OC.Cl.
What is the InChIKey of dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride?
The InChIKey is BKJRZFQJTHYCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O7.ClH/c1-42-26-15-21-14-25(33(40)44-3)30(34(41)45-4)29(24(21)17-27(26)43-2)19-11-13-36-28(16-19)38-32(39)23-10-6-5-9-22(23)31(37-38)20-8-7-12-35-18-20;/h5-18H,1-4H3;1H.
What are the key properties of dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride?
dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride has a molecular weight of 639.06 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,7-dimethoxy-1-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 45259270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).