1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

C31H40N3O5P — CID 90711786

IUPAC1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(CCCOCCOc1ccc(CCc2ccnc3c(N)nc4cc(C)ccc4c23)c(C)c1)OCC
InChIInChI=1S/C31H40N3O5P/c1-5-38-40(35,39-6-2)19-7-16-36-17-18-37-26-12-11-24(23(4)21-26)9-10-25-14-15-33-30-29(25)27-13-8-22(3)20-28(27)34-31(30)32/h8,11-15,20-21H,5-7,9-10,16-19H2,1-4H3,(H2,32,34)
InChIKeyHOBNGYRNHAJAAY-UHFFFAOYSA-N
MW565.65 g/mol
LogP6.82
Rot. Bonds15

About 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine

1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 90711786) has the molecular formula C31H40N3O5P and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
PubChem CID90711786
Molecular FormulaC31H40N3O5P
Molecular Weight565.65 g/mol
Exact Mass565.27
IUPAC Name1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(CCCOCCOc1ccc(CCc2ccnc3c(N)nc4cc(C)ccc4c23)c(C)c1)OCC
InChIInChI=1S/C31H40N3O5P/c1-5-38-40(35,39-6-2)19-7-16-36-17-18-37-26-12-11-24(23(4)21-26)9-10-25-14-15-33-30-29(25)27-13-8-22(3)20-28(27)34-31(30)32/h8,11-15,20-21H,5-7,9-10,16-19H2,1-4H3,(H2,32,34)
InChIKeyHOBNGYRNHAJAAY-UHFFFAOYSA-N
XLogP6.82
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (CID 90711786) is 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is CCOP(=O)(CCCOCCOc1ccc(CCc2ccnc3c(N)nc4cc(C)ccc4c23)c(C)c1)OCC.
What is the InChIKey of 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The InChIKey is HOBNGYRNHAJAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N3O5P/c1-5-38-40(35,39-6-2)19-7-16-36-17-18-37-26-12-11-24(23(4)21-26)9-10-25-14-15-33-30-29(25)27-13-8-22(3)20-28(27)34-31(30)32/h8,11-15,20-21H,5-7,9-10,16-19H2,1-4H3,(H2,32,34).
What are the key properties of 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 565.65 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(3-diethoxyphosphorylpropoxy)ethoxy]-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 90711786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).