3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H56F2N10O5 — CID 154690338

About 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 154690338) has the molecular formula C45H56F2N10O5 and a molecular weight of 855.00 g/mol. Its IUPAC name is 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 154690338
• Molecular Formula: C45H56F2N10O5
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.44
• IUPAC Name: 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC(NC2CCN(C(=O)CCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C45H56F2N10O5/c1-28(58)54-22-17-35(34(27-54)43(48)55-19-8-9-29-23-32(30-25-49-52(2)26-30)33(42(46)47)24-39(29)55)50-31-15-20-53(21-16-31)41(60)12-4-3-7-18-56-36-10-5-6-11-37(36)57(45(56)62)38-13-14-40(59)51-44(38)61/h5-6,10-11,23-26,31,38,42-43,50H,3-4,7-9,12-22,27,48H2,1-2H3,(H,51,59,61)
• InChIKey: JOIUQTZYVYZOLV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 172.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 154690338) is 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCC(NC2CCN(C(=O)CCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

What is the InChIKey of 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is JOIUQTZYVYZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F2N10O5/c1-28(58)54-22-17-35(34(27-54)43(48)55-19-8-9-29-23-32(30-25-49-52(2)26-30)33(42(46)47)24-39(29)55)50-31-15-20-53(21-16-31)41(60)12-4-3-7-18-56-36-10-5-6-11-37(36)57(45(56)62)38-13-14-40(59)51-44(38)61/h5-6,10-11,23-26,31,38,42-43,50H,3-4,7-9,12-22,27,48H2,1-2H3,(H,51,59,61).

What are the key properties of 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 855.00 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[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]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 154690338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).