2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

C26H35N5O3 — CID 177029256

About 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029256) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• PubChem CID: 177029256
• Molecular Formula: C26H35N5O3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27
• IUPAC Name: 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• SMILES: C/N=C/c1cccc(C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)c1N
• InChI: InChI=1S/C26H35N5O3/c1-28-15-19-7-5-10-22(23(19)27)24(26(32)33)31-16-21(17-31)34-14-4-2-3-9-20-12-11-18-8-6-13-29-25(18)30-20/h5,7,10-12,15,21,24H,2-4,6,8-9,13-14,16-17,27H2,1H3,(H,29,30)(H,32,33)/b28-15+
• InChIKey: AYXOMEVPGWAMGH-RWPZCVJISA-N
• XLogP: 3.31
• TPSA: 113.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The IUPAC name of 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029256) is 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is C/N=C/c1cccc(C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)c1N.

What is the InChIKey of 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The InChIKey is AYXOMEVPGWAMGH-RWPZCVJISA-N. The full InChI is InChI=1S/C26H35N5O3/c1-28-15-19-7-5-10-22(23(19)27)24(26(32)33)31-16-21(17-31)34-14-4-2-3-9-20-12-11-18-8-6-13-29-25(18)30-20/h5,7,10-12,15,21,24H,2-4,6,8-9,13-14,16-17,27H2,1H3,(H,29,30)(H,32,33)/b28-15+.

What are the key properties of 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 465.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).