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

C34H31ClN4O5 — CID 6918355

IUPAC2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC.Cl
InChIInChI=1S/C34H30N4O5.ClH/c1-3-42-29-15-23-14-24(19-39)28(20-40)32(27(23)17-30(29)43-4-2)21-11-13-36-31(16-21)38-34(41)26-10-6-5-9-25(26)33(37-38)22-8-7-12-35-18-22;/h5-18,39-40H,3-4,19-20H2,1-2H3;1H
InChIKeyFGOKXANRQGVLTL-UHFFFAOYSA-N
MW611.10 g/mol
LogP5.87
Rot. Bonds9

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

2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 6918355) has the molecular formula C34H31ClN4O5 and a molecular weight of 611.10 g/mol. Its IUPAC name is 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
PubChem CID6918355
Molecular FormulaC34H31ClN4O5
Molecular Weight611.10 g/mol
Exact Mass610.20
IUPAC Name2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
SMILESCCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC.Cl
InChIInChI=1S/C34H30N4O5.ClH/c1-3-42-29-15-23-14-24(19-39)28(20-40)32(27(23)17-30(29)43-4-2)21-11-13-36-31(16-21)38-34(41)26-10-6-5-9-25(26)33(37-38)22-8-7-12-35-18-22;/h5-18,39-40H,3-4,19-20H2,1-2H3;1H
InChIKeyFGOKXANRQGVLTL-UHFFFAOYSA-N
XLogP5.87
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 6918355) is 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC.Cl.
What is the InChIKey of 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The InChIKey is FGOKXANRQGVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O5.ClH/c1-3-42-29-15-23-14-24(19-39)28(20-40)32(27(23)17-30(29)43-4-2)21-11-13-36-31(16-21)38-34(41)26-10-6-5-9-25(26)33(37-38)22-8-7-12-35-18-22;/h5-18,39-40H,3-4,19-20H2,1-2H3;1H.
What are the key properties of 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride has a molecular weight of 611.10 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,7-diethoxy-2,3-bis(hydroxymethyl)naphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 6918355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).