[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium

C29H26N3O2+ — CID 58524504

IUPAC[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium
SMILESCCOc1cccc(-c2c[nH]c(=O)c3cc(-c4ccccc4)c(-c4ccc(C[NH3+])cc4)nc23)c1
InChIInChI=1S/C29H25N3O2/c1-2-34-23-10-6-9-22(15-23)26-18-31-29(33)25-16-24(20-7-4-3-5-8-20)27(32-28(25)26)21-13-11-19(17-30)12-14-21/h3-16,18H,2,17,30H2,1H3,(H,31,33)/p+1
InChIKeyBZDZITRBDLXJQI-UHFFFAOYSA-O
MW448.55 g/mol
LogP5.06
Rot. Bonds6

About [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium

[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium (PubChem CID 58524504) has the molecular formula C29H26N3O2+ and a molecular weight of 448.55 g/mol. Its IUPAC name is [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium.

Molecular Properties

Compound Name[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium
PubChem CID58524504
Molecular FormulaC29H26N3O2+
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium
SMILESCCOc1cccc(-c2c[nH]c(=O)c3cc(-c4ccccc4)c(-c4ccc(C[NH3+])cc4)nc23)c1
InChIInChI=1S/C29H25N3O2/c1-2-34-23-10-6-9-22(15-23)26-18-31-29(33)25-16-24(20-7-4-3-5-8-20)27(32-28(25)26)21-13-11-19(17-30)12-14-21/h3-16,18H,2,17,30H2,1H3,(H,31,33)/p+1
InChIKeyBZDZITRBDLXJQI-UHFFFAOYSA-O
XLogP5.06
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium?
The IUPAC name of [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium (CID 58524504) is [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium.
What is the SMILES notation for [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium?
The canonical SMILES for [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium is CCOc1cccc(-c2c[nH]c(=O)c3cc(-c4ccccc4)c(-c4ccc(C[NH3+])cc4)nc23)c1.
What is the InChIKey of [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium?
The InChIKey is BZDZITRBDLXJQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25N3O2/c1-2-34-23-10-6-9-22(15-23)26-18-31-29(33)25-16-24(20-7-4-3-5-8-20)27(32-28(25)26)21-13-11-19(17-30)12-14-21/h3-16,18H,2,17,30H2,1H3,(H,31,33)/p+1.
What are the key properties of [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium?
[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium has a molecular weight of 448.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium is sourced from PubChem (CID 58524504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).