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

C33H29ClN4O5 — CID 22007442

IUPAC2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCCOc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC.Cl
InChIInChI=1S/C33H28N4O5.ClH/c1-3-42-29-16-26-22(14-28(29)41-2)13-23(18-38)27(19-39)31(26)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
InChIKeyBREWJQSQDFZJRP-UHFFFAOYSA-N
MW597.07 g/mol
LogP5.48
Rot. Bonds8

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

2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 22007442) has the molecular formula C33H29ClN4O5 and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
PubChem CID22007442
Molecular FormulaC33H29ClN4O5
Molecular Weight597.07 g/mol
Exact Mass596.18
IUPAC Name2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCCOc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC.Cl
InChIInChI=1S/C33H28N4O5.ClH/c1-3-42-29-16-26-22(14-28(29)41-2)13-23(18-38)27(19-39)31(26)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
InChIKeyBREWJQSQDFZJRP-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 22007442) is 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is CCOc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC.Cl.
What is the InChIKey of 2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The InChIKey is BREWJQSQDFZJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O5.ClH/c1-3-42-29-16-26-22(14-28(29)41-2)13-23(18-38)27(19-39)31(26)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-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
2-[4-[7-ethoxy-2,3-bis(hydroxymethyl)-6-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-[7-ethoxy-2,3-bis(hydroxymethyl)-6-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 22007442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).