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

C34H26ClFN8O5 — CID 90410763

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

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 90410763) has the molecular formula C34H26ClFN8O5 and a molecular weight of 681.08 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 90410763
• Molecular Formula: C34H26ClFN8O5
• Molecular Weight: 681.08 g/mol
• Exact Mass: 680.17
• IUPAC Name: 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
• InChI: InChI=1S/C34H26ClFN8O5/c1-37-32(46)27-12-7-20(17-38-27)22-3-2-4-24-23(22)15-16-43(31(24)33(47)40-21-8-5-19(6-9-21)34(48)49)29(45)14-10-25-28(44-18-39-41-42-44)13-11-26(35)30(25)36/h2-14,17-18,31H,15-16H2,1H3,(H,37,46)(H,40,47)(H,48,49)
• InChIKey: VMAUGPZECBWQAT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 172.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.08
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 90410763) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.

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

The InChIKey is VMAUGPZECBWQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClFN8O5/c1-37-32(46)27-12-7-20(17-38-27)22-3-2-4-24-23(22)15-16-43(31(24)33(47)40-21-8-5-19(6-9-21)34(48)49)29(45)14-10-25-28(44-18-39-41-42-44)13-11-26(35)30(25)36/h2-14,17-18,31H,15-16H2,1H3,(H,37,46)(H,40,47)(H,48,49).

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

4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 681.08 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90410763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).