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

C24H22N2O5 — CID 10669693

IUPAC1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccccc4=O)c3)c2cc1OC
InChIInChI=1S/C24H22N2O5/c1-30-20-10-16-9-17(13-27)19(14-28)24(18(16)12-21(20)31-2)15-6-7-25-22(11-15)26-8-4-3-5-23(26)29/h3-12,27-28H,13-14H2,1-2H3
InChIKeySJQXOZSDYOZKJF-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.05
Rot. Bonds6

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

1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one (PubChem CID 10669693) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one
PubChem CID10669693
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccccc4=O)c3)c2cc1OC
InChIInChI=1S/C24H22N2O5/c1-30-20-10-16-9-17(13-27)19(14-28)24(18(16)12-21(20)31-2)15-6-7-25-22(11-15)26-8-4-3-5-23(26)29/h3-12,27-28H,13-14H2,1-2H3
InChIKeySJQXOZSDYOZKJF-UHFFFAOYSA-N
XLogP3.05
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one (CID 10669693) is 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one is COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccccc4=O)c3)c2cc1OC.
What is the InChIKey of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one?
The InChIKey is SJQXOZSDYOZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-20-10-16-9-17(13-27)19(14-28)24(18(16)12-21(20)31-2)15-6-7-25-22(11-15)26-8-4-3-5-23(26)29/h3-12,27-28H,13-14H2,1-2H3.
What are the key properties of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one?
1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one has a molecular weight of 418.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]pyridin-2-one is sourced from PubChem (CID 10669693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).