5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide

C44H49F2N11O5 — CID 163432501

About 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide

5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide (PubChem CID 163432501) has the molecular formula C44H49F2N11O5 and a molecular weight of 849.94 g/mol. Its IUPAC name is 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
• PubChem CID: 163432501
• Molecular Formula: C44H49F2N11O5
• Molecular Weight: 849.94 g/mol
• Exact Mass: 849.39
• IUPAC Name: 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(=O)CNc3ccc(C(=O)NC4CCC(=O)NC4=O)c4ncccc34)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C44H49F2N11O5/c1-25(58)56-18-13-35(33(24-56)42(47)57-15-4-5-26-19-31(27-21-50-54(2)23-27)32(41(45)46)20-37(26)57)51-28-11-16-55(17-12-28)39(60)22-49-34-8-7-30(40-29(34)6-3-14-48-40)43(61)52-36-9-10-38(59)53-44(36)62/h3,6-8,14,19-21,23,28,36,41,47,49,51H,4-5,9-13,15-18,22,24H2,1-2H3,(H,52,61)(H,53,59,62)/b47-42+
• InChIKey: ARSLHNFVXPFEHZ-OZTAUNDOSA-N
• XLogP: 4.04
• TPSA: 197.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

The IUPAC name of 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide (CID 163432501) is 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide.

What is the SMILES notation for 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

The canonical SMILES for 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide is [H]/N=C(\C1=C(NC2CCN(C(=O)CNc3ccc(C(=O)NC4CCC(=O)NC4=O)c4ncccc34)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

What is the InChIKey of 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

The InChIKey is ARSLHNFVXPFEHZ-OZTAUNDOSA-N. The full InChI is InChI=1S/C44H49F2N11O5/c1-25(58)56-18-13-35(33(24-56)42(47)57-15-4-5-26-19-31(27-21-50-54(2)23-27)32(41(45)46)20-37(26)57)51-28-11-16-55(17-12-28)39(60)22-49-34-8-7-30(40-29(34)6-3-14-48-40)43(61)52-36-9-10-38(59)53-44(36)62/h3,6-8,14,19-21,23,28,36,41,47,49,51H,4-5,9-13,15-18,22,24H2,1-2H3,(H,52,61)(H,53,59,62)/b47-42+.

What are the key properties of 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide has a molecular weight of 849.94 g/mol, XLogP of 4.04, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide is sourced from PubChem (CID 163432501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).