2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one

C33H28N4O5 — CID 22007422

IUPAC2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(Cc5cccnc5)c5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C33H28N4O5/c1-41-29-14-22-13-23(18-38)27(19-39)32(26(22)16-30(29)42-2)21-9-11-35-31(15-21)37-33(40)25-8-4-3-7-24(25)28(36-37)12-20-6-5-10-34-17-20/h3-11,13-17,38-39H,12,18-19H2,1-2H3
InChIKeyIZUATTIJAMMFOW-UHFFFAOYSA-N
MW560.61 g/mol
LogP4.59
Rot. Bonds8

About 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one

2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one (PubChem CID 22007422) has the molecular formula C33H28N4O5 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
PubChem CID22007422
Molecular FormulaC33H28N4O5
Molecular Weight560.61 g/mol
Exact Mass560.21
IUPAC Name2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(Cc5cccnc5)c5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C33H28N4O5/c1-41-29-14-22-13-23(18-38)27(19-39)32(26(22)16-30(29)42-2)21-9-11-35-31(15-21)37-33(40)25-8-4-3-7-24(25)28(36-37)12-20-6-5-10-34-17-20/h3-11,13-17,38-39H,12,18-19H2,1-2H3
InChIKeyIZUATTIJAMMFOW-UHFFFAOYSA-N
XLogP4.59
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one (CID 22007422) is 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one is COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(Cc5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.
What is the InChIKey of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
The InChIKey is IZUATTIJAMMFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O5/c1-41-29-14-22-13-23(18-38)27(19-39)32(26(22)16-30(29)42-2)21-9-11-35-31(15-21)37-33(40)25-8-4-3-7-24(25)28(36-37)12-20-6-5-10-34-17-20/h3-11,13-17,38-39H,12,18-19H2,1-2H3.
What are the key properties of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one?
2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one has a molecular weight of 560.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 22007422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).