3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C30H32N6O5 — CID 134498767

About 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498767) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• PubChem CID: 134498767
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• SMILES: O=C(O)CC(c1cncc(C(=O)N2CCOCC2)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
• InChI: InChI=1S/C30H32N6O5/c37-28(38)16-27(21-14-23(18-31-17-21)30(39)35-9-12-40-13-10-35)36-26-6-5-25(15-22(26)19-33-36)41-11-7-24-4-3-20-2-1-8-32-29(20)34-24/h3-6,14-15,17-19,27H,1-2,7-13,16H2,(H,32,34)(H,37,38)
• InChIKey: NJOYYKVELMZSLM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The IUPAC name of 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498767) is 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The canonical SMILES for 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is O=C(O)CC(c1cncc(C(=O)N2CCOCC2)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.

What is the InChIKey of 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The InChIKey is NJOYYKVELMZSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c37-28(38)16-27(21-14-23(18-31-17-21)30(39)35-9-12-40-13-10-35)36-26-6-5-25(15-22(26)19-33-36)41-11-7-24-4-3-20-2-1-8-32-29(20)34-24/h3-6,14-15,17-19,27H,1-2,7-13,16H2,(H,32,34)(H,37,38).

What are the key properties of 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 556.62 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(morpholine-4-carbonyl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).