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

C33H29ClN4O5 — CID 45263854

IUPAC2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C33H28N4O5.ClH/c1-3-42-29-14-22-13-23(18-38)27(19-39)31(26(22)16-28(29)41-2)20-10-12-35-30(15-20)37-33(40)25-9-5-4-8-24(25)32(36-37)21-7-6-11-34-17-21;/h4-17,38-39H,3,18-19H2,1-2H3;1H
InChIKeyCAEUCPKDRSRQJR-UHFFFAOYSA-N
MW597.07 g/mol
LogP5.48
Rot. Bonds8

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

2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 45263854) has the molecular formula C33H29ClN4O5 and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
PubChem CID45263854
Molecular FormulaC33H29ClN4O5
Molecular Weight597.07 g/mol
Exact Mass596.18
IUPAC Name2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIInChI=1S/C33H28N4O5.ClH/c1-3-42-29-14-22-13-23(18-38)27(19-39)31(26(22)16-28(29)41-2)20-10-12-35-30(15-20)37-33(40)25-9-5-4-8-24(25)32(36-37)21-7-6-11-34-17-21;/h4-17,38-39H,3,18-19H2,1-2H3;1H
InChIKeyCAEUCPKDRSRQJR-UHFFFAOYSA-N
XLogP5.48
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]-2-pyridinyl]-5-(pyridin-3-ylmethoxy)isoquinolin-1-one;hydrochloride
CID 45260747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 45263854) is 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl.
What is the InChIKey of 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The InChIKey is CAEUCPKDRSRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O5.ClH/c1-3-42-29-14-22-13-23(18-38)27(19-39)31(26(22)16-28(29)41-2)20-10-12-35-30(15-20)37-33(40)25-9-5-4-8-24(25)32(36-37)21-7-6-11-34-17-21;/h4-17,38-39H,3,18-19H2,1-2H3;1H.
What are the key properties of 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride has a molecular weight of 597.07 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-ethoxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 45263854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).