1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine

C29H22N6O — CID 59427298

IUPAC1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine
SMILESCOc1cnc2c(Nc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H22N6O/c1-36-22-17-26-28(31-18-22)25(15-16-30-26)32-20-11-13-21(14-12-20)33-29-24-10-6-5-9-23(24)27(34-35-29)19-7-3-2-4-8-19/h2-18H,1H3,(H,30,32)(H,33,35)
InChIKeyFYWKJTLGSBOIRQ-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.74
Rot. Bonds6

About 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine

1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine (PubChem CID 59427298) has the molecular formula C29H22N6O and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine
PubChem CID59427298
Molecular FormulaC29H22N6O
Molecular Weight470.54 g/mol
Exact Mass470.19
IUPAC Name1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine
SMILESCOc1cnc2c(Nc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H22N6O/c1-36-22-17-26-28(31-18-22)25(15-16-30-26)32-20-11-13-21(14-12-20)33-29-24-10-6-5-9-23(24)27(34-35-29)19-7-3-2-4-8-19/h2-18H,1H3,(H,30,32)(H,33,35)
InChIKeyFYWKJTLGSBOIRQ-UHFFFAOYSA-N
XLogP6.74
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine (CID 59427298) is 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine is COc1cnc2c(Nc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine?
The InChIKey is FYWKJTLGSBOIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O/c1-36-22-17-26-28(31-18-22)25(15-16-30-26)32-20-11-13-21(14-12-20)33-29-24-10-6-5-9-23(24)27(34-35-29)19-7-3-2-4-8-19/h2-18H,1H3,(H,30,32)(H,33,35).
What are the key properties of 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine?
1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine has a molecular weight of 470.54 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine is sourced from PubChem (CID 59427298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).