3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one

C28H32ClN5O3 — CID 118400032

IUPAC3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2OC)c(=O)n3CC)nc1
InChIInChI=1S/C28H32ClN5O3/c1-5-33(6-2)13-14-37-20-11-12-25(31-18-20)32-26-16-23-19(17-30-26)15-21(28(35)34(23)7-3)27-22(29)9-8-10-24(27)36-4/h8-12,15-18H,5-7,13-14H2,1-4H3,(H,30,31,32)
InChIKeyNNRRQCHFLKTCHC-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.60
Rot. Bonds11

About 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one

3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one (PubChem CID 118400032) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
PubChem CID118400032
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Name3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2OC)c(=O)n3CC)nc1
InChIInChI=1S/C28H32ClN5O3/c1-5-33(6-2)13-14-37-20-11-12-25(31-18-20)32-26-16-23-19(17-30-26)15-21(28(35)34(23)7-3)27-22(29)9-8-10-24(27)36-4/h8-12,15-18H,5-7,13-14H2,1-4H3,(H,30,31,32)
InChIKeyNNRRQCHFLKTCHC-UHFFFAOYSA-N
XLogP5.60
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one (CID 118400032) is 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one is CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2OC)c(=O)n3CC)nc1.
What is the InChIKey of 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The InChIKey is NNRRQCHFLKTCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-5-33(6-2)13-14-37-20-11-12-25(31-18-20)32-26-16-23-19(17-30-26)15-21(28(35)34(23)7-3)27-22(29)9-8-10-24(27)36-4/h8-12,15-18H,5-7,13-14H2,1-4H3,(H,30,31,32).
What are the key properties of 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one has a molecular weight of 522.05 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).