2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid

C27H37N5O4 — CID 177029075

About 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid

2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029075) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid
• PubChem CID: 177029075
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid
• SMILES: [H]/N=C(\C)c1cccc(C(C(=O)O)N2CC(OCCCCCC3CCc4cc(CO)cnc4N3)C2)c1N
• InChI: InChI=1S/C27H37N5O4/c1-17(28)22-7-5-8-23(24(22)29)25(27(34)35)32-14-21(15-32)36-11-4-2-3-6-20-10-9-19-12-18(16-33)13-30-26(19)31-20/h5,7-8,12-13,20-21,25,28,33H,2-4,6,9-11,14-16,29H2,1H3,(H,30,31)(H,34,35)/b28-17+
• InChIKey: RWPPXTBZMGSBGF-OGLMXYFKSA-N
• XLogP: 3.36
• TPSA: 144.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid?

The IUPAC name of 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid (CID 177029075) is 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid is [H]/N=C(\C)c1cccc(C(C(=O)O)N2CC(OCCCCCC3CCc4cc(CO)cnc4N3)C2)c1N.

What is the InChIKey of 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid?

The InChIKey is RWPPXTBZMGSBGF-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-17(28)22-7-5-8-23(24(22)29)25(27(34)35)32-14-21(15-32)36-11-4-2-3-6-20-10-9-19-12-18(16-33)13-30-26(19)31-20/h5,7-8,12-13,20-21,25,28,33H,2-4,6,9-11,14-16,29H2,1H3,(H,30,31)(H,34,35)/b28-17+.

What are the key properties of 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid?

2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 495.62 g/mol, XLogP of 3.36, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-3-ethanimidoylphenyl)-2-[3-[5-[6-(hydroxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).