3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid

C26H31N3O3 — CID 158368686

About 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid

3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid (PubChem CID 158368686) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 158368686
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)n2ccc(CCCc3ccc4c(c3)CCCCC4)n2)cn1
• InChI: InChI=1S/C26H31N3O3/c1-32-25-13-12-22(18-27-25)24(17-26(30)31)29-15-14-23(28-29)9-5-6-19-10-11-20-7-3-2-4-8-21(20)16-19/h10-16,18,24H,2-9,17H2,1H3,(H,30,31)
• InChIKey: GUINSDYWPKMXST-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid (CID 158368686) is 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid is COc1ccc(C(CC(=O)O)n2ccc(CCCc3ccc4c(c3)CCCCC4)n2)cn1.

What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid?

The InChIKey is GUINSDYWPKMXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-32-25-13-12-22(18-27-25)24(17-26(30)31)29-15-14-23(28-29)9-5-6-19-10-11-20-7-3-2-4-8-21(20)16-19/h10-16,18,24H,2-9,17H2,1H3,(H,30,31).

What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid?

3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-3-pyridinyl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 158368686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).