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

C29H36N3O4P — CID 91383418

IUPAC1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(CCCOc1ccc(CCc2ccnc3c(N)nc4cc(C)ccc4c23)c(C)c1)OCC
InChIInChI=1S/C29H36N3O4P/c1-5-35-37(33,36-6-2)17-7-16-34-24-12-11-22(21(4)19-24)9-10-23-14-15-31-28-27(23)25-13-8-20(3)18-26(25)32-29(28)30/h8,11-15,18-19H,5-7,9-10,16-17H2,1-4H3,(H2,30,32)
InChIKeyCHNIRMGDGMPNGF-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.80
Rot. Bonds12

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

1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 91383418) has the molecular formula C29H36N3O4P and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
PubChem CID91383418
Molecular FormulaC29H36N3O4P
Molecular Weight521.60 g/mol
Exact Mass521.24
IUPAC Name1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine
SMILESCCOP(=O)(CCCOc1ccc(CCc2ccnc3c(N)nc4cc(C)ccc4c23)c(C)c1)OCC
InChIInChI=1S/C29H36N3O4P/c1-5-35-37(33,36-6-2)17-7-16-34-24-12-11-22(21(4)19-24)9-10-23-14-15-31-28-27(23)25-13-8-20(3)18-26(25)32-29(28)30/h8,11-15,18-19H,5-7,9-10,16-17H2,1-4H3,(H2,30,32)
InChIKeyCHNIRMGDGMPNGF-UHFFFAOYSA-N
XLogP6.80
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine (CID 91383418) is 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is CCOP(=O)(CCCOc1ccc(CCc2ccnc3c(N)nc4cc(C)ccc4c23)c(C)c1)OCC.
What is the InChIKey of 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
The InChIKey is CHNIRMGDGMPNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N3O4P/c1-5-35-37(33,36-6-2)17-7-16-34-24-12-11-22(21(4)19-24)9-10-23-14-15-31-28-27(23)25-13-8-20(3)18-26(25)32-29(28)30/h8,11-15,18-19H,5-7,9-10,16-17H2,1-4H3,(H2,30,32).
What are the key properties of 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine?
1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 521.60 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-diethoxyphosphorylpropoxy)-2-methylphenyl]ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 91383418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).