ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

C37H38ClFN6O5 — CID 162199823

About ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 162199823) has the molecular formula C37H38ClFN6O5 and a molecular weight of 701.20 g/mol. Its IUPAC name is ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• PubChem CID: 162199823
• Molecular Formula: C37H38ClFN6O5
• Molecular Weight: 701.20 g/mol
• Exact Mass: 700.26
• IUPAC Name: ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(CC(=O)[C@H]2c3cccc(OCCC4CCCCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C37H38ClFN6O5/c1-2-49-37(48)25-11-12-26(40-22-25)21-32(46)36-28-9-6-10-33(50-20-18-24-7-4-3-5-8-24)27(28)17-19-44(36)34(47)16-13-29-31(45-23-41-42-43-45)15-14-30(38)35(29)39/h6,9-16,22-24,36H,2-5,7-8,17-21H2,1H3/b16-13+/t36-/m1/s1
• InChIKey: HHXQEVJZBCCOHO-HIBWLQEVSA-N
• XLogP: 6.33
• TPSA: 129.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.20
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (CID 162199823) is ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CC(=O)[C@H]2c3cccc(OCCC4CCCCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

What is the InChIKey of ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

The InChIKey is HHXQEVJZBCCOHO-HIBWLQEVSA-N. The full InChI is InChI=1S/C37H38ClFN6O5/c1-2-49-37(48)25-11-12-26(40-22-25)21-32(46)36-28-9-6-10-33(50-20-18-24-7-4-3-5-8-24)27(28)17-19-44(36)34(47)16-13-29-31(45-23-41-42-43-45)15-14-30(38)35(29)39/h6,9-16,22-24,36H,2-5,7-8,17-21H2,1H3/b16-13+/t36-/m1/s1.

What are the key properties of ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate?

ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 701.20 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 162199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).