(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C34H33ClFN7O3 — CID 157264224

About (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 157264224) has the molecular formula C34H33ClFN7O3 and a molecular weight of 642.14 g/mol. Its IUPAC name is (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 157264224
• Molecular Formula: C34H33ClFN7O3
• Molecular Weight: 642.14 g/mol
• Exact Mass: 641.23
• IUPAC Name: (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(C4CCN(C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C34H33ClFN7O3/c1-21(44)23-6-7-24(37-19-23)18-31(45)34-27-5-3-4-25(22-12-15-41(2)16-13-22)26(27)14-17-42(34)32(46)11-8-28-30(43-20-38-39-40-43)10-9-29(35)33(28)36/h3-11,19-20,22,34H,12-18H2,1-2H3/b11-8+/t34-/m1/s1
• InChIKey: JEIMUPDYKMGRID-NPEIOHLRSA-N
• XLogP: 4.81
• TPSA: 114.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.14
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
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 (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 157264224) is (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(C4CCN(C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

What is the InChIKey of (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is JEIMUPDYKMGRID-NPEIOHLRSA-N. The full InChI is InChI=1S/C34H33ClFN7O3/c1-21(44)23-6-7-24(37-19-23)18-31(45)34-27-5-3-4-25(22-12-15-41(2)16-13-22)26(27)14-17-42(34)32(46)11-8-28-30(43-20-38-39-40-43)10-9-29(35)33(28)36/h3-11,19-20,22,34H,12-18H2,1-2H3/b11-8+/t34-/m1/s1.

What are the key properties of (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 642.14 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 157264224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).