methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride

C31H29ClN4O7 — CID 45264567

IUPACmethyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccccn1.Cl
InChIInChI=1S/C31H28N4O7.ClH/c1-38-23-15-19(16-24(39-2)29(23)40-3)26-22-11-12-25(42-18-21-10-6-8-14-33-21)34-27(22)30(36)35(28(26)31(37)41-4)17-20-9-5-7-13-32-20;/h5-16H,17-18H2,1-4H3;1H
InChIKeyNXOJOIBLNWOVME-UHFFFAOYSA-N
MW605.05 g/mol
LogP4.72
Rot. Bonds10

About methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride

methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride (PubChem CID 45264567) has the molecular formula C31H29ClN4O7 and a molecular weight of 605.05 g/mol. Its IUPAC name is methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
PubChem CID45264567
Molecular FormulaC31H29ClN4O7
Molecular Weight605.05 g/mol
Exact Mass604.17
IUPAC Namemethyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccccn1.Cl
InChIInChI=1S/C31H28N4O7.ClH/c1-38-23-15-19(16-24(39-2)29(23)40-3)26-22-11-12-25(42-18-21-10-6-8-14-33-21)34-27(22)30(36)35(28(26)31(37)41-4)17-20-9-5-7-13-32-20;/h5-16H,17-18H2,1-4H3;1H
InChIKeyNXOJOIBLNWOVME-UHFFFAOYSA-N
XLogP4.72
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride?
The IUPAC name of methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride (CID 45264567) is methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccccn1.Cl.
What is the InChIKey of methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride?
The InChIKey is NXOJOIBLNWOVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O7.ClH/c1-38-23-15-19(16-24(39-2)29(23)40-3)26-22-11-12-25(42-18-21-10-6-8-14-33-21)34-27(22)30(36)35(28(26)31(37)41-4)17-20-9-5-7-13-32-20;/h5-16H,17-18H2,1-4H3;1H.
What are the key properties of methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride?
methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride has a molecular weight of 605.05 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-2-(pyridin-2-ylmethoxy)-7-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride is sourced from PubChem (CID 45264567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).