phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate

C27H29N3O2 — CID 135379407

About phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate

phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate (PubChem CID 135379407) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate.

Molecular Properties

• Compound Name: phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate
• PubChem CID: 135379407
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate
• SMILES: CCC(C)C(CCc1cnc2c(N)nc3cc(C)ccc3c2c1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-4-18(3)21(27(31)32-20-8-6-5-7-9-20)13-11-19-15-23-22-12-10-17(2)14-24(22)30-26(28)25(23)29-16-19/h5-10,12,14-16,18,21H,4,11,13H2,1-3H3,(H2,28,30)
• InChIKey: BRAXWMXRKUDAKB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate?

The IUPAC name of phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate (CID 135379407) is phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate.

What is the SMILES notation for phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate?

The canonical SMILES for phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate is CCC(C)C(CCc1cnc2c(N)nc3cc(C)ccc3c2c1)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate?

The InChIKey is BRAXWMXRKUDAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-4-18(3)21(27(31)32-20-8-6-5-7-9-20)13-11-19-15-23-22-12-10-17(2)14-24(22)30-26(28)25(23)29-16-19/h5-10,12,14-16,18,21H,4,11,13H2,1-3H3,(H2,28,30).

What are the key properties of phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate?

phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate has a molecular weight of 427.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylpentanoate is sourced from PubChem (CID 135379407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).