4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C30H27ClN6O6 — CID 78108443

About 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 78108443) has the molecular formula C30H27ClN6O6 and a molecular weight of 603.04 g/mol. Its IUPAC name is 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 78108443
• Molecular Formula: C30H27ClN6O6
• Molecular Weight: 603.04 g/mol
• Exact Mass: 602.17
• IUPAC Name: 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COCCOc1ccc2c(c1)CCN(C(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H27ClN6O6/c1-42-14-15-43-24-8-9-25-20(17-24)12-13-36(28(25)29(39)33-23-6-2-19(3-7-23)30(40)41)27(38)11-4-21-16-22(31)5-10-26(21)37-18-32-34-35-37/h2-11,16-18,28H,12-15H2,1H3,(H,33,39)(H,40,41)
• InChIKey: GVQIGVXVWBEQBR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 148.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.04
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 78108443) is 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COCCOc1ccc2c(c1)CCN(C(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is GVQIGVXVWBEQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O6/c1-42-14-15-43-24-8-9-25-20(17-24)12-13-36(28(25)29(39)33-23-6-2-19(3-7-23)30(40)41)27(38)11-4-21-16-22(31)5-10-26(21)37-18-32-34-35-37/h2-11,16-18,28H,12-15H2,1H3,(H,33,39)(H,40,41).

What are the key properties of 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 603.04 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 78108443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).