3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione

C57H69FN8O5 — CID 177356330

About 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione

3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione (PubChem CID 177356330) has the molecular formula C57H69FN8O5 and a molecular weight of 965.23 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione
• PubChem CID: 177356330
• Molecular Formula: C57H69FN8O5
• Molecular Weight: 965.23 g/mol
• Exact Mass: 964.54
• IUPAC Name: 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione
• SMILES: CNc1cc(=O)n(-c2ccnc3c2C=C([C@H](C)N2CCC(c4ccc(C(=O)N5CCC(CN6CCC(Cc7ccc8c(c7)CCC(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4)CC2)C(C)C3)cc1F
• InChI: InChI=1S/C57H69FN8O5/c1-35-27-48-46(51(15-21-60-48)65-34-47(58)49(59-4)32-55(65)69)31-45(35)37(3)62-25-19-42(20-26-62)41-6-8-43(9-7-41)57(71)63-22-16-38(17-23-63)33-64-24-18-40(28-36(64)2)29-39-5-11-50-44(30-39)10-14-54(68)66(50)52-12-13-53(67)61-56(52)70/h5-9,11,15,21,30-32,34-38,40,42,52,59H,10,12-14,16-20,22-29,33H2,1-4H3,(H,61,67,70)/t35?,36-,37-,40?,52?/m0/s1
• InChIKey: ISJFTFDSTCPSOK-QVNUXBEXSA-N
• XLogP: 7.54
• TPSA: 140.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.23
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione (CID 177356330) is 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione is CNc1cc(=O)n(-c2ccnc3c2C=C([C@H](C)N2CCC(c4ccc(C(=O)N5CCC(CN6CCC(Cc7ccc8c(c7)CCC(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4)CC2)C(C)C3)cc1F.

What is the InChIKey of 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?

The InChIKey is ISJFTFDSTCPSOK-QVNUXBEXSA-N. The full InChI is InChI=1S/C57H69FN8O5/c1-35-27-48-46(51(15-21-60-48)65-34-47(58)49(59-4)32-55(65)69)31-45(35)37(3)62-25-19-42(20-26-62)41-6-8-43(9-7-41)57(71)63-22-16-38(17-23-63)33-64-24-18-40(28-36(64)2)29-39-5-11-50-44(30-39)10-14-54(68)66(50)52-12-13-53(67)61-56(52)70/h5-9,11,15,21,30-32,34-38,40,42,52,59H,10,12-14,16-20,22-29,33H2,1-4H3,(H,61,67,70)/t35?,36-,37-,40?,52?/m0/s1.

What are the key properties of 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?

3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione has a molecular weight of 965.23 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-[[1-[4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-2-methylpiperidin-4-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177356330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).