4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C35H32ClFN6O5 — CID 157212053

About 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 157212053) has the molecular formula C35H32ClFN6O5 and a molecular weight of 671.13 g/mol. Its IUPAC name is 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 157212053
• Molecular Formula: C35H32ClFN6O5
• Molecular Weight: 671.13 g/mol
• Exact Mass: 670.21
• IUPAC Name: 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CC(=O)N1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C35H32ClFN6O5/c1-21(44)41-16-13-23(14-17-41)25-3-2-4-27-26(25)15-18-42(34(27)31(45)19-22-5-7-24(8-6-22)35(47)48)32(46)12-9-28-30(43-20-38-39-40-43)11-10-29(36)33(28)37/h2-12,20,23,34H,13-19H2,1H3,(H,47,48)/b12-9+
• InChIKey: MVHKQTUQPQLEPL-FMIVXFBMSA-N
• XLogP: 4.83
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.13
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 157212053) is 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CC(=O)N1CCC(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is MVHKQTUQPQLEPL-FMIVXFBMSA-N. The full InChI is InChI=1S/C35H32ClFN6O5/c1-21(44)41-16-13-23(14-17-41)25-3-2-4-27-26(25)15-18-42(34(27)31(45)19-22-5-7-24(8-6-22)35(47)48)32(46)12-9-28-30(43-20-38-39-40-43)11-10-29(36)33(28)37/h2-12,20,23,34H,13-19H2,1H3,(H,47,48)/b12-9+.

What are the key properties of 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 671.13 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(1-acetylpiperidin-4-yl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 157212053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).