3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one

C23H27Cl2N5O — CID 5328728

IUPAC3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one
SMILESCN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIInChI=1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)
InChIKeyALESBZWZJZPACS-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.96
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one

3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one (PubChem CID 5328728) has the molecular formula C23H27Cl2N5O and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one
PubChem CID5328728
Molecular FormulaC23H27Cl2N5O
Molecular Weight460.41 g/mol
Exact Mass459.16
IUPAC Name3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one
SMILESCN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIInChI=1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27)
InChIKeyALESBZWZJZPACS-UHFFFAOYSA-N
XLogP3.96
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one (CID 5328728) is 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one is CN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one?
The InChIKey is ALESBZWZJZPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O/c1-28-11-13-30(14-12-28)10-4-9-26-20-8-7-16-15-17(23(31)29(2)22(16)27-20)21-18(24)5-3-6-19(21)25/h3,5-8,15H,4,9-14H2,1-2H3,(H,26,27).
What are the key properties of 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one has a molecular weight of 460.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-methyl-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,8-naphthyridin-2-one is sourced from PubChem (CID 5328728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).