[3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium

C46H65F2N12O5+ — CID 154690625

About [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium

[3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium (PubChem CID 154690625) has the molecular formula C46H65F2N12O5+ and a molecular weight of 904.10 g/mol. Its IUPAC name is [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium.

Molecular Properties

• Compound Name: [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium
• PubChem CID: 154690625
• Molecular Formula: C46H65F2N12O5+
• Molecular Weight: 904.10 g/mol
• Exact Mass: 903.52
• IUPAC Name: [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium
• SMILES: CC(=O)N1CCC(NC2CCN(C(=O)CCCCCCNc3cccc([NH3+])c3C(=O)N(N)C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C46H64F2N12O5/c1-28(61)58-22-17-36(34(27-58)44(50)59-19-8-9-29-23-32(30-25-53-56(2)26-30)33(43(47)48)24-39(29)59)54-31-15-20-57(21-16-31)41(63)12-5-3-4-6-18-52-37-11-7-10-35(49)42(37)46(65)60(51)38-13-14-40(62)55-45(38)64/h7,10-11,23-26,31,34,36,38,43-44,52,54H,3-6,8-9,12-22,27,49-51H2,1-2H3,(H,55,62,64)/p+1
• InChIKey: IMQUJBDPXQBQAW-UHFFFAOYSA-O
• XLogP: 2.94
• TPSA: 231.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.10
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium?

The IUPAC name of [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium (CID 154690625) is [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium.

What is the SMILES notation for [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium?

The canonical SMILES for [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium is CC(=O)N1CCC(NC2CCN(C(=O)CCCCCCNc3cccc([NH3+])c3C(=O)N(N)C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

What is the InChIKey of [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium?

The InChIKey is IMQUJBDPXQBQAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H64F2N12O5/c1-28(61)58-22-17-36(34(27-58)44(50)59-19-8-9-29-23-32(30-25-53-56(2)26-30)33(43(47)48)24-39(29)59)54-31-15-20-57(21-16-31)41(63)12-5-3-4-6-18-52-37-11-7-10-35(49)42(37)46(65)60(51)38-13-14-40(62)55-45(38)64/h7,10-11,23-26,31,34,36,38,43-44,52,54H,3-6,8-9,12-22,27,49-51H2,1-2H3,(H,55,62,64)/p+1.

What are the key properties of [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium?

[3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium has a molecular weight of 904.10 g/mol, XLogP of 2.94, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-[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]-7-oxoheptyl]amino]-2-[amino-(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]azanium is sourced from PubChem (CID 154690625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).