4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H34ClFN8O4 — CID 126735815

About 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 126735815) has the molecular formula C33H34ClFN8O4 and a molecular weight of 661.14 g/mol. Its IUPAC name is 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 126735815
• Molecular Formula: C33H34ClFN8O4
• Molecular Weight: 661.14 g/mol
• Exact Mass: 660.24
• IUPAC Name: 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CN(C)[C@@H]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(N4C=NNN4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C33H34ClFN8O4/c1-40(2)22-14-16-41(18-22)27-5-3-4-24-23(27)15-17-42(31(24)32(45)37-21-8-6-20(7-9-21)33(46)47)29(44)13-10-25-28(43-19-36-38-39-43)12-11-26(34)30(25)35/h3-13,19,22,31,38-39H,14-18H2,1-2H3,(H,37,45)(H,46,47)/b13-10+/t22-,31+/m1/s1
• InChIKey: BZKHQGXIIDRGSO-CEMGCABCSA-N
• XLogP: 3.87
• TPSA: 132.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.14
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
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-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 126735815) is 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)[C@@H]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(N4C=NNN4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C1.

What is the InChIKey of 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is BZKHQGXIIDRGSO-CEMGCABCSA-N. The full InChI is InChI=1S/C33H34ClFN8O4/c1-40(2)22-14-16-41(18-22)27-5-3-4-24-23(27)15-17-42(31(24)32(45)37-21-8-6-20(7-9-21)33(46)47)29(44)13-10-25-28(43-19-36-38-39-43)12-11-26(34)30(25)35/h3-13,19,22,31,38-39H,14-18H2,1-2H3,(H,37,45)(H,46,47)/b13-10+/t22-,31+/m1/s1.

What are the key properties of 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 661.14 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-2-[(E)-3-[3-chloro-6-(2,3-dihydrotetrazol-1-yl)-2-fluorophenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 126735815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).