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

C27H30ClN5O3 — CID 118400033

IUPAC3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(O)cccc2Cl)c(=O)n3CC)nc1
InChIInChI=1S/C27H30ClN5O3/c1-4-32(5-2)12-13-36-19-10-11-24(30-17-19)31-25-15-22-18(16-29-25)14-20(27(35)33(22)6-3)26-21(28)8-7-9-23(26)34/h7-11,14-17,34H,4-6,12-13H2,1-3H3,(H,29,30,31)
InChIKeySOYRXSCZZFMUQH-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.30
Rot. Bonds10

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

3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one (PubChem CID 118400033) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
PubChem CID118400033
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(O)cccc2Cl)c(=O)n3CC)nc1
InChIInChI=1S/C27H30ClN5O3/c1-4-32(5-2)12-13-36-19-10-11-24(30-17-19)31-25-15-22-18(16-29-25)14-20(27(35)33(22)6-3)26-21(28)8-7-9-23(26)34/h7-11,14-17,34H,4-6,12-13H2,1-3H3,(H,29,30,31)
InChIKeySOYRXSCZZFMUQH-UHFFFAOYSA-N
XLogP5.30
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one (CID 118400033) is 3-(2-chloro-6-hydroxyphenyl)-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-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one is CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(O)cccc2Cl)c(=O)n3CC)nc1.
What is the InChIKey of 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The InChIKey is SOYRXSCZZFMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-4-32(5-2)12-13-36-19-10-11-24(30-17-19)31-25-15-22-18(16-29-25)14-20(27(35)33(22)6-3)26-21(28)8-7-9-23(26)34/h7-11,14-17,34H,4-6,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one has a molecular weight of 508.02 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-hydroxyphenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).