3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C47H61F2N11O5 — CID 154690521

About 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 154690521) has the molecular formula C47H61F2N11O5 and a molecular weight of 898.07 g/mol. Its IUPAC name is 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 154690521
• Molecular Formula: C47H61F2N11O5
• Molecular Weight: 898.07 g/mol
• Exact Mass: 897.48
• IUPAC Name: 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC(NC2CCN(C(=O)CCCCCNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C47H61F2N11O5/c1-28-53-38-11-7-10-37(43(38)47(65)60(28)39-13-14-41(62)55-46(39)64)51-18-6-4-5-12-42(63)57-20-15-32(16-21-57)54-36-17-22-58(29(2)61)27-35(36)45(50)59-19-8-9-30-23-33(31-25-52-56(3)26-31)34(44(48)49)24-40(30)59/h7,10-11,23-26,32,35-36,39,44-45,51,54H,4-6,8-9,12-22,27,50H2,1-3H3,(H,55,62,64)
• InChIKey: XEVRLFXLGWJWKA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 192.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.07
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 154690521) is 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is CC(=O)N1CCC(NC2CCN(C(=O)CCCCCNc3cccc4nc(C)n(C5CCC(=O)NC5=O)c(=O)c34)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

What is the InChIKey of 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is XEVRLFXLGWJWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61F2N11O5/c1-28-53-38-11-7-10-37(43(38)47(65)60(28)39-13-14-41(62)55-46(39)64)51-18-6-4-5-12-42(63)57-20-15-32(16-21-57)54-36-17-22-58(29(2)61)27-35(36)45(50)59-19-8-9-30-23-33(31-25-52-56(3)26-31)34(44(48)49)24-40(30)59/h7,10-11,23-26,32,35-36,39,44-45,51,54H,4-6,8-9,12-22,27,50H2,1-3H3,(H,55,62,64).

What are the key properties of 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 898.07 g/mol, XLogP of 4.55, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[6-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 154690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).