3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one

C29H31Cl2N5O2 — CID 5328719

IUPAC3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one
SMILESCN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIInChI=1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)
InChIKeyPQZDDSNPXGLODE-UHFFFAOYSA-N
MW552.51 g/mol
LogP5.67
Rot. Bonds8

About 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one

3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one (PubChem CID 5328719) has the molecular formula C29H31Cl2N5O2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one
PubChem CID5328719
Molecular FormulaC29H31Cl2N5O2
Molecular Weight552.51 g/mol
Exact Mass551.19
IUPAC Name3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one
SMILESCN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIInChI=1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33)
InChIKeyPQZDDSNPXGLODE-UHFFFAOYSA-N
XLogP5.67
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one (CID 5328719) is 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one is CN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one?
The InChIKey is PQZDDSNPXGLODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O2/c1-34-12-14-36(15-13-34)11-4-16-38-22-9-7-21(8-10-22)33-27-18-26-20(19-32-27)17-23(29(37)35(26)2)28-24(30)5-3-6-25(28)31/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,32,33).
What are the key properties of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one has a molecular weight of 552.51 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 5328719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).