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

C32H30ClFN8O5 — CID 156571970

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

4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 156571970) has the molecular formula C32H30ClFN8O5 and a molecular weight of 661.09 g/mol. Its IUPAC name is 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 156571970
• Molecular Formula: C32H30ClFN8O5
• Molecular Weight: 661.09 g/mol
• Exact Mass: 660.20
• IUPAC Name: 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CN(C)CC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H30ClFN8O5/c1-39(2)17-28(44)40(3)25-6-4-5-22-21(25)15-16-41(30(22)31(45)36-20-9-7-19(8-10-20)32(46)47)27(43)14-11-23-26(42-18-35-37-38-42)13-12-24(33)29(23)34/h4-14,18,30H,15-17H2,1-3H3,(H,36,45)(H,46,47)/b14-11+/t30-/m1/s1
• InChIKey: PCQCUJYFZUCGDZ-NRZVBSRUSA-N
• XLogP: 3.46
• TPSA: 153.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.09
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 156571970) is 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)CC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is PCQCUJYFZUCGDZ-NRZVBSRUSA-N. The full InChI is InChI=1S/C32H30ClFN8O5/c1-39(2)17-28(44)40(3)25-6-4-5-22-21(25)15-16-41(30(22)31(45)36-20-9-7-19(8-10-20)32(46)47)27(43)14-11-23-26(42-18-35-37-38-42)13-12-24(33)29(23)34/h4-14,18,30H,15-17H2,1-3H3,(H,36,45)(H,46,47)/b14-11+/t30-/m1/s1.

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

4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 661.09 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[[2-(dimethylamino)acetyl]-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 156571970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).