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

C28H32N6O3 — CID 134498288

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

3-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498288) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• PubChem CID: 134498288
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 3-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• SMILES: CN(C)Cc1cncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1
• InChI: InChI=1S/C28H32N6O3/c1-33(2)18-19-12-21(16-29-15-19)26(14-27(35)36)34-25-8-7-24(13-22(25)17-31-34)37-11-9-23-6-5-20-4-3-10-30-28(20)32-23/h5-8,12-13,15-17,26H,3-4,9-11,14,18H2,1-2H3,(H,30,32)(H,35,36)
• InChIKey: NDHYWLZEFKYNMZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498288) is 3-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is CN(C)Cc1cncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1.

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

The InChIKey is NDHYWLZEFKYNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-33(2)18-19-12-21(16-29-15-19)26(14-27(35)36)34-25-8-7-24(13-22(25)17-31-34)37-11-9-23-6-5-20-4-3-10-30-28(20)32-23/h5-8,12-13,15-17,26H,3-4,9-11,14,18H2,1-2H3,(H,30,32)(H,35,36).

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

3-[5-[(dimethylamino)methyl]-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 500.60 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(dimethylamino)methyl]-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 134498288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).