7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid

C32H35N5O5 — CID 158959960

About 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid

7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid (PubChem CID 158959960) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid
• PubChem CID: 158959960
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid
• SMILES: CCOc1cc2c(cc1OC)CCN(C=O)C2CCc1[nH]nc2ccccc12.O=C(O)CCc1[nH]nc2ccccc12
• InChI: InChI=1S/C22H25N3O3.C10H10N2O2/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19-16-6-4-5-7-18(16)23-24-19;13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9/h4-7,12-14,20H,3,8-11H2,1-2H3,(H,23,24);1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: JMMMKWRGGARSMV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 133.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid?

The IUPAC name of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid (CID 158959960) is 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid.

What is the SMILES notation for 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid?

The canonical SMILES for 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid is CCOc1cc2c(cc1OC)CCN(C=O)C2CCc1[nH]nc2ccccc12.O=C(O)CCc1[nH]nc2ccccc12.

What is the InChIKey of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid?

The InChIKey is JMMMKWRGGARSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C10H10N2O2/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19-16-6-4-5-7-18(16)23-24-19;13-10(14)6-5-9-7-3-1-2-4-8(7)11-12-9/h4-7,12-14,20H,3,8-11H2,1-2H3,(H,23,24);1-4H,5-6H2,(H,11,12)(H,13,14).

What are the key properties of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid?

7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid has a molecular weight of 569.66 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid is sourced from PubChem (CID 158959960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).