2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate

C45H58F2N11O5- — CID 154690108

About 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate

2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate (PubChem CID 154690108) has the molecular formula C45H58F2N11O5- and a molecular weight of 871.03 g/mol. Its IUPAC name is 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate.

Molecular Properties

• Compound Name: 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate
• PubChem CID: 154690108
• Molecular Formula: C45H58F2N11O5-
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.46
• IUPAC Name: 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate
• SMILES: CC(=O)N1CCC(NC2CCN(C(=O)CCCCCNc3cccc(N)c3/C([O-])=N/C3CCC(=O)NC3=O)CC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C45H59F2N11O5/c1-27(59)57-21-16-35(33(26-57)43(49)58-18-7-8-28-22-31(29-24-51-55(2)25-29)32(42(46)47)23-38(28)58)52-30-14-19-56(20-15-30)40(61)11-4-3-5-17-50-36-10-6-9-34(48)41(36)45(63)53-37-12-13-39(60)54-44(37)62/h6,9-10,22-25,30,37,42-43,50,52H,3-5,7-8,11-21,26,48-49H2,1-2H3,(H,53,63)(H,54,60,62)/p-1
• InChIKey: HEILCIXLARSURI-UHFFFAOYSA-M
• XLogP: 3.32
• TPSA: 219.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate (CID 154690108) is 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate.

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

The canonical SMILES for 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate is CC(=O)N1CCC(NC2CCN(C(=O)CCCCCNc3cccc(N)c3/C([O-])=N/C3CCC(=O)NC3=O)CC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

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

The InChIKey is HEILCIXLARSURI-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H59F2N11O5/c1-27(59)57-21-16-35(33(26-57)43(49)58-18-7-8-28-22-31(29-24-51-55(2)25-29)32(42(46)47)23-38(28)58)52-30-14-19-56(20-15-30)40(61)11-4-3-5-17-50-36-10-6-9-34(48)41(36)45(63)53-37-12-13-39(60)54-44(37)62/h6,9-10,22-25,30,37,42-43,50,52H,3-5,7-8,11-21,26,48-49H2,1-2H3,(H,53,63)(H,54,60,62)/p-1.

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

2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate has a molecular weight of 871.03 g/mol, XLogP of 3.32, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzenecarboximidate is sourced from PubChem (CID 154690108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).