methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

C39H36ClFN8O5 — CID 153008903

About methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate

methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 153008903) has the molecular formula C39H36ClFN8O5 and a molecular weight of 751.22 g/mol. Its IUPAC name is methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• PubChem CID: 153008903
• Molecular Formula: C39H36ClFN8O5
• Molecular Weight: 751.22 g/mol
• Exact Mass: 750.25
• IUPAC Name: methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
• InChI: InChI=1S/C39H36ClFN8O5/c1-47(2)20-18-42-38(52)25-9-7-24(8-10-25)28-5-4-6-30-29(28)17-19-48(37(30)34(50)21-27-12-11-26(22-43-27)39(53)54-3)35(51)16-13-31-33(49-23-44-45-46-49)15-14-32(40)36(31)41/h4-16,22-23,37H,17-21H2,1-3H3,(H,42,52)/b16-13+/t37-/m0/s1
• InChIKey: UZQYOKICZFCYPR-XLSVNNLYSA-N
• XLogP: 4.55
• TPSA: 152.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.22
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate (CID 153008903) is methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.

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

The InChIKey is UZQYOKICZFCYPR-XLSVNNLYSA-N. The full InChI is InChI=1S/C39H36ClFN8O5/c1-47(2)20-18-42-38(52)25-9-7-24(8-10-25)28-5-4-6-30-29(28)17-19-48(37(30)34(50)21-27-12-11-26(22-43-27)39(53)54-3)35(51)16-13-31-33(49-23-44-45-46-49)15-14-32(40)36(31)41/h4-16,22-23,37H,17-21H2,1-3H3,(H,42,52)/b16-13+/t37-/m0/s1.

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

methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 751.22 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 153008903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).