3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one

C27H28Cl2N4O2 — CID 5328716

IUPAC3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIInChI=1S/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31)
InChIKeyCUYDHVPGXKUUEZ-UHFFFAOYSA-N
MW511.45 g/mol
LogP6.37
Rot. Bonds9

About 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one

3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one (PubChem CID 5328716) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one
PubChem CID5328716
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIInChI=1S/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31)
InChIKeyCUYDHVPGXKUUEZ-UHFFFAOYSA-N
XLogP6.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one (CID 5328716) is 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one is CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one?
The InChIKey is CUYDHVPGXKUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-4-33(5-2)13-14-35-20-11-9-19(10-12-20)31-25-16-24-18(17-30-25)15-21(27(34)32(24)3)26-22(28)7-6-8-23(26)29/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,30,31).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one has a molecular weight of 511.45 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 5328716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).