ethyl 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]benzoate

C36H30ClFN8O5 — CID 123570598

About ethyl 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]benzoate

ethyl 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]benzoate (PubChem CID 123570598) has the molecular formula C36H30ClFN8O5 and a molecular weight of 709.14 g/mol. Its IUPAC name is ethyl 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]benzoate.

Molecular Properties

• Compound Name: ethyl 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]benzoate
• PubChem CID: 123570598
• Molecular Formula: C36H30ClFN8O5
• Molecular Weight: 709.14 g/mol
• Exact Mass: 708.20
• IUPAC Name: ethyl 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]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)NC)nc4)c3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C36H30ClFN8O5/c1-3-51-36(50)21-7-10-23(11-8-21)42-35(49)33-26-6-4-5-24(22-9-14-29(40-19-22)34(48)39-2)25(26)17-18-45(33)31(47)16-12-27-30(46-20-41-43-44-46)15-13-28(37)32(27)38/h4-16,19-20,33H,3,17-18H2,1-2H3,(H,39,48)(H,42,49)
• InChIKey: USVPIGJBPAXLCB-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.14
LogP ≤ 5	4.83
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 ethyl 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]benzoate?

The IUPAC name of ethyl 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]benzoate (CID 123570598) is ethyl 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]benzoate.

What is the SMILES notation for ethyl 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]benzoate?

The canonical SMILES for ethyl 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]benzoate is CCOC(=O)c1ccc(NC(=O)C2c3cccc(-c4ccc(C(=O)NC)nc4)c3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of ethyl 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]benzoate?

The InChIKey is USVPIGJBPAXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClFN8O5/c1-3-51-36(50)21-7-10-23(11-8-21)42-35(49)33-26-6-4-5-24(22-9-14-29(40-19-22)34(48)39-2)25(26)17-18-45(33)31(47)16-12-27-30(46-20-41-43-44-46)15-13-28(37)32(27)38/h4-16,19-20,33H,3,17-18H2,1-2H3,(H,39,48)(H,42,49).

What are the key properties of ethyl 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]benzoate?

ethyl 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]benzoate has a molecular weight of 709.14 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]benzoate is sourced from PubChem (CID 123570598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).