1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C46H53ClFN7O11 — CID 147469054

About 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 147469054) has the molecular formula C46H53ClFN7O11 and a molecular weight of 934.42 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• PubChem CID: 147469054
• Molecular Formula: C46H53ClFN7O11
• Molecular Weight: 934.42 g/mol
• Exact Mass: 933.35
• IUPAC Name: 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(C4=CCN(CCOCCOCCOCCOC)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C46H53ClFN7O11/c1-4-64-46(59)66-31(2)65-45(58)33-8-10-34(11-9-33)50-44(57)43-37-7-5-6-35(32-16-19-53(20-17-32)22-23-61-26-27-63-29-28-62-25-24-60-3)36(37)18-21-54(43)41(56)15-12-38-40(55-30-49-51-52-55)14-13-39(47)42(38)48/h5-16,30-31,43H,4,17-29H2,1-3H3,(H,50,57)/b15-12+/t31?,43-/m0/s1
• InChIKey: FBKAFIYQARZKHX-RIKIJIQUSA-N
• XLogP: 5.69
• TPSA: 195.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 147469054) is 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(C4=CCN(CCOCCOCCOCCOC)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The InChIKey is FBKAFIYQARZKHX-RIKIJIQUSA-N. The full InChI is InChI=1S/C46H53ClFN7O11/c1-4-64-46(59)66-31(2)65-45(58)33-8-10-34(11-9-33)50-44(57)43-37-7-5-6-35(32-16-19-53(20-17-32)22-23-61-26-27-63-29-28-62-25-24-60-3)36(37)18-21-54(43)41(56)15-12-38-40(55-30-49-51-52-55)14-13-39(47)42(38)48/h5-16,30-31,43H,4,17-29H2,1-3H3,(H,50,57)/b15-12+/t31?,43-/m0/s1.

What are the key properties of 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 934.42 g/mol, XLogP of 5.69, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 147469054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).