8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C30H36F2N6O2 — CID 170973220

About 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170973220) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 170973220
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CNC(=O)N1CCc2cc(C3CCN(O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C30H36F2N6O2/c1-33-30(39)36-9-5-20-12-22(19-6-10-37(40)11-7-19)14-28(26(20)18-36)38-8-3-4-21-13-24(23-16-34-35(2)17-23)25(29(31)32)15-27(21)38/h12-17,19,29,40H,3-11,18H2,1-2H3,(H,33,39)
• InChIKey: NIOHHUGBJNBCNR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170973220) is 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNC(=O)N1CCc2cc(C3CCN(O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

What is the InChIKey of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is NIOHHUGBJNBCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-33-30(39)36-9-5-20-12-22(19-6-10-37(40)11-7-19)14-28(26(20)18-36)38-8-3-4-21-13-24(23-16-34-35(2)17-23)25(29(31)32)15-27(21)38/h12-17,19,29,40H,3-11,18H2,1-2H3,(H,33,39).

What are the key properties of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170973220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).