3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one

C29H36ClN5O3 — CID 129047472

IUPAC3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESC=N/C(=C\C=C(/C)OCCN(CC)CC)Nc1cc2c(cn1)cc(-c1c(Cl)cccc1OC)c(=O)n2CC
InChIInChI=1S/C29H36ClN5O3/c1-7-34(8-2)15-16-38-20(4)13-14-26(31-5)33-27-18-24-21(19-32-27)17-22(29(36)35(24)9-3)28-23(30)11-10-12-25(28)37-6/h10-14,17-19H,5,7-9,15-16H2,1-4,6H3,(H,32,33)/b20-13+,26-14+
InChIKeyIZTRYNQVBPBNBG-OUDSLWFUSA-N
MW538.09 g/mol
LogP5.96
Rot. Bonds13

About 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one

3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one (PubChem CID 129047472) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one
PubChem CID129047472
Molecular FormulaC29H36ClN5O3
Molecular Weight538.09 g/mol
Exact Mass537.25
IUPAC Name3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESC=N/C(=C\C=C(/C)OCCN(CC)CC)Nc1cc2c(cn1)cc(-c1c(Cl)cccc1OC)c(=O)n2CC
InChIInChI=1S/C29H36ClN5O3/c1-7-34(8-2)15-16-38-20(4)13-14-26(31-5)33-27-18-24-21(19-32-27)17-22(29(36)35(24)9-3)28-23(30)11-10-12-25(28)37-6/h10-14,17-19H,5,7-9,15-16H2,1-4,6H3,(H,32,33)/b20-13+,26-14+
InChIKeyIZTRYNQVBPBNBG-OUDSLWFUSA-N
XLogP5.96
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one (CID 129047472) is 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one is C=N/C(=C\C=C(/C)OCCN(CC)CC)Nc1cc2c(cn1)cc(-c1c(Cl)cccc1OC)c(=O)n2CC.
What is the InChIKey of 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The InChIKey is IZTRYNQVBPBNBG-OUDSLWFUSA-N. The full InChI is InChI=1S/C29H36ClN5O3/c1-7-34(8-2)15-16-38-20(4)13-14-26(31-5)33-27-18-24-21(19-32-27)17-22(29(36)35(24)9-3)28-23(30)11-10-12-25(28)37-6/h10-14,17-19H,5,7-9,15-16H2,1-4,6H3,(H,32,33)/b20-13+,26-14+.
What are the key properties of 3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
3-(2-chloro-6-methoxyphenyl)-7-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one has a molecular weight of 538.09 g/mol, XLogP of 5.96, 13 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-[[(1Z,3E)-4-[2-(diethylamino)ethoxy]-1-(methylideneamino)penta-1,3-dienyl]amino]-1-ethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 129047472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).