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

C27H23N3O5 — CID 10648008

IUPAC2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ncc5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C27H23N3O5/c1-34-23-10-18-9-19(14-31)22(15-32)26(21(18)12-24(23)35-2)16-7-8-28-25(11-16)30-27(33)20-6-4-3-5-17(20)13-29-30/h3-13,31-32H,14-15H2,1-2H3
InChIKeyXYZVJIGJAYGNHT-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.60
Rot. Bonds6

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

2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one (PubChem CID 10648008) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one
PubChem CID10648008
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ncc5ccccc5c4=O)c3)c2cc1OC
InChIInChI=1S/C27H23N3O5/c1-34-23-10-18-9-19(14-31)22(15-32)26(21(18)12-24(23)35-2)16-7-8-28-25(11-16)30-27(33)20-6-4-3-5-17(20)13-29-30/h3-13,31-32H,14-15H2,1-2H3
InChIKeyXYZVJIGJAYGNHT-UHFFFAOYSA-N
XLogP3.60
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]phthalazin-1-one?
The IUPAC name of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one (CID 10648008) is 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one?
The canonical SMILES for 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one is COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ncc5ccccc5c4=O)c3)c2cc1OC.
What is the InChIKey of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one?
The InChIKey is XYZVJIGJAYGNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-34-23-10-18-9-19(14-31)22(15-32)26(21(18)12-24(23)35-2)16-7-8-28-25(11-16)30-27(33)20-6-4-3-5-17(20)13-29-30/h3-13,31-32H,14-15H2,1-2H3.
What are the key properties of 2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one?
2-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 469.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]phthalazin-1-one is sourced from PubChem (CID 10648008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).