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

C36H35ClFN7O7 — CID 118227757

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

4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 118227757) has the molecular formula C36H35ClFN7O7 and a molecular weight of 732.17 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 118227757
• Molecular Formula: C36H35ClFN7O7
• Molecular Weight: 732.17 g/mol
• Exact Mass: 731.23
• IUPAC Name: 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC(=O)N1CCC(CCOc2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C36H35ClFN7O7/c1-51-36(50)43-17-13-22(14-18-43)16-20-52-30-4-2-3-26-25(30)15-19-44(33(26)34(47)40-24-7-5-23(6-8-24)35(48)49)31(46)12-9-27-29(45-21-39-41-42-45)11-10-28(37)32(27)38/h2-12,21-22,33H,13-20H2,1H3,(H,40,47)(H,48,49)/b12-9+
• InChIKey: HUMWIRDMLMWYEX-FMIVXFBMSA-N
• XLogP: 5.18
• TPSA: 169.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.17
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 118227757) is 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC(=O)N1CCC(CCOc2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

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

The InChIKey is HUMWIRDMLMWYEX-FMIVXFBMSA-N. The full InChI is InChI=1S/C36H35ClFN7O7/c1-51-36(50)43-17-13-22(14-18-43)16-20-52-30-4-2-3-26-25(30)15-19-44(33(26)34(47)40-24-7-5-23(6-8-24)35(48)49)31(46)12-9-27-29(45-21-39-41-42-45)11-10-28(37)32(27)38/h2-12,21-22,33H,13-20H2,1H3,(H,40,47)(H,48,49)/b12-9+.

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

4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 732.17 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(1-methoxycarbonylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).