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

C31H24ClFN8O4 — CID 161427272

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

6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid (PubChem CID 161427272) has the molecular formula C31H24ClFN8O4 and a molecular weight of 627.04 g/mol. Its IUPAC name is 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
• PubChem CID: 161427272
• Molecular Formula: C31H24ClFN8O4
• Molecular Weight: 627.04 g/mol
• Exact Mass: 626.16
• IUPAC Name: 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
• SMILES: Cn1cc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cn2)cn1
• InChI: InChI=1S/C31H24ClFN8O4/c1-39-16-19(15-36-39)21-3-2-4-23-22(21)11-12-40(30(23)27(42)13-20-6-5-18(14-34-20)31(44)45)28(43)10-7-24-26(41-17-35-37-38-41)9-8-25(32)29(24)33/h2-10,14-17,30H,11-13H2,1H3,(H,44,45)/b10-7+
• InChIKey: RDMSDWZVQTYGGE-JXMROGBWSA-N
• XLogP: 3.90
• TPSA: 148.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.04
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid (CID 161427272) is 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid is Cn1cc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cn2)cn1.

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

The InChIKey is RDMSDWZVQTYGGE-JXMROGBWSA-N. The full InChI is InChI=1S/C31H24ClFN8O4/c1-39-16-19(15-36-39)21-3-2-4-23-22(21)11-12-40(30(23)27(42)13-20-6-5-18(14-34-20)31(44)45)28(43)10-7-24-26(41-17-35-37-38-41)9-8-25(32)29(24)33/h2-10,14-17,30H,11-13H2,1H3,(H,44,45)/b10-7+.

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

6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid has a molecular weight of 627.04 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161427272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).