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

C22H25Cl2N5O — CID 5328724

IUPAC3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one
SMILESCN1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIInChI=1S/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30)
InChIKeyKISSTWCKUJFAKX-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.95
Rot. Bonds6

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

3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one (PubChem CID 5328724) has the molecular formula C22H25Cl2N5O and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one
PubChem CID5328724
Molecular FormulaC22H25Cl2N5O
Molecular Weight446.38 g/mol
Exact Mass445.14
IUPAC Name3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one
SMILESCN1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIInChI=1S/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30)
InChIKeyKISSTWCKUJFAKX-UHFFFAOYSA-N
XLogP3.95
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one (CID 5328724) is 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one is CN1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one?
The InChIKey is KISSTWCKUJFAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O/c1-28-8-10-29(11-9-28)7-3-6-25-20-13-19-15(14-26-20)12-16(22(30)27-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one has a molecular weight of 446.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 5328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).