3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid

C23H24ClN5O3 — CID 155568897

About 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid

3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid (PubChem CID 155568897) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid
• PubChem CID: 155568897
• Molecular Formula: C23H24ClN5O3
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.16
• IUPAC Name: 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid
• SMILES: O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1
• InChI: InChI=1S/C23H24ClN5O3/c24-17-5-1-3-16(11-17)19(12-22(30)31)29-20-13-27-21(14-26-20)32-10-8-18-7-6-15-4-2-9-25-23(15)28-18/h1,3,5-7,11,13-14,19H,2,4,8-10,12H2,(H,25,28)(H,26,29)(H,30,31)
• InChIKey: SOJQUYWMFWJYBA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid?

The IUPAC name of 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid (CID 155568897) is 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid?

The canonical SMILES for 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid is O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid?

The InChIKey is SOJQUYWMFWJYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c24-17-5-1-3-16(11-17)19(12-22(30)31)29-20-13-27-21(14-26-20)32-10-8-18-7-6-15-4-2-9-25-23(15)28-18/h1,3,5-7,11,13-14,19H,2,4,8-10,12H2,(H,25,28)(H,26,29)(H,30,31).

What are the key properties of 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid?

3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid has a molecular weight of 453.93 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 155568897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).