2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

C32H42N3O4P — CID 86651458

IUPAC2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(CCCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1)OCC
InChIInChI=1S/C32H42N3O4P/c1-5-38-40(36,39-6-2)18-10-8-7-9-17-37-27-15-14-26(24(4)20-27)13-12-25-21-29-28-16-11-23(3)19-30(28)35-32(33)31(29)34-22-25/h11,14-16,19-22H,5-10,12-13,17-18H2,1-4H3,(H2,33,35)
InChIKeyNWDVJVXIBGPQOU-UHFFFAOYSA-N
MW563.68 g/mol
LogP7.97
Rot. Bonds15

About 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 86651458) has the molecular formula C32H42N3O4P and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
PubChem CID86651458
Molecular FormulaC32H42N3O4P
Molecular Weight563.68 g/mol
Exact Mass563.29
IUPAC Name2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(CCCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1)OCC
InChIInChI=1S/C32H42N3O4P/c1-5-38-40(36,39-6-2)18-10-8-7-9-17-37-27-15-14-26(24(4)20-27)13-12-25-21-29-28-16-11-23(3)19-30(28)35-32(33)31(29)34-22-25/h11,14-16,19-22H,5-10,12-13,17-18H2,1-4H3,(H2,33,35)
InChIKeyNWDVJVXIBGPQOU-UHFFFAOYSA-N
XLogP7.97
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]pentyl-methylphosphinic acid
CID 121440387
2-[2-[4-(6-diethoxyphosphoryl-6,6-difluorohexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
CID 86651459
[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl] diethyl phosphate
CID 152566239
1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
CID 91383418
2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid
CID 87255838
1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
CID 90711786
2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine
CID 123203776
2-[2-(4-tert-butyl-2-methylphenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
CID 70904890
[4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid
CID 67128028
4-[5-amino-2-[2-[4-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]butan-2-one
CID 58166519
4-[[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]methyl]-N-[3-[2-[2-[7-(2-ethoxyethoxy)-5-oxoheptoxy]ethoxy]ethoxy]propyl]benzamide
CID 58481155
5-ethyl-2-[2-[4-[ethyl(methyl)phosphoryl]oxy-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridine
CID 91539645

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (CID 86651458) is 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is CCOP(=O)(CCCCCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1)OCC.
What is the InChIKey of 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The InChIKey is NWDVJVXIBGPQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N3O4P/c1-5-38-40(36,39-6-2)18-10-8-7-9-17-37-27-15-14-26(24(4)20-27)13-12-25-21-29-28-16-11-23(3)19-30(28)35-32(33)31(29)34-22-25/h11,14-16,19-22H,5-10,12-13,17-18H2,1-4H3,(H2,33,35).
What are the key properties of 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 563.68 g/mol, XLogP of 7.97, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-diethoxyphosphorylhexoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 86651458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).