3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione

C52H65FN8O3 — CID 177355651

About 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355651) has the molecular formula C52H65FN8O3 and a molecular weight of 869.14 g/mol. Its IUPAC name is 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177355651
• Molecular Formula: C52H65FN8O3
• Molecular Weight: 869.14 g/mol
• Exact Mass: 868.52
• IUPAC Name: 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: CC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(O)CC3CCC(CN4CCN(Cc5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C52H65FN8O3/c1-34-26-48-45(44(16-19-55-48)40-11-14-50(54)56-30-40)28-42(34)33-59-20-17-38(18-21-59)37-6-8-39(9-7-37)49(62)27-35-2-4-36(5-3-35)31-60-22-24-61(25-23-60)32-41-10-12-43(29-46(41)53)57-47-13-15-51(63)58-52(47)64/h6-12,14,16,19,28-30,34-36,38,47,49,57,62H,2-5,13,15,17-18,20-27,31-33H2,1H3,(H2,54,56)(H,58,63,64)
• InChIKey: CSATVABUMBUEIU-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.14
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
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-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355651) is 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione is CC1Cc2nccc(-c3ccc(N)nc3)c2C=C1CN1CCC(c2ccc(C(O)CC3CCC(CN4CCN(Cc5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1.

What is the InChIKey of 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is CSATVABUMBUEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65FN8O3/c1-34-26-48-45(44(16-19-55-48)40-11-14-50(54)56-30-40)28-42(34)33-59-20-17-38(18-21-59)37-6-8-39(9-7-37)49(62)27-35-2-4-36(5-3-35)31-60-22-24-61(25-23-60)32-41-10-12-43(29-46(41)53)57-47-13-15-51(63)58-52(47)64/h6-12,14,16,19,28-30,34-36,38,47,49,57,62H,2-5,13,15,17-18,20-27,31-33H2,1H3,(H2,54,56)(H,58,63,64).

What are the key properties of 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 869.14 g/mol, XLogP of 7.58, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[4-[2-[4-[1-[[4-(6-amino-3-pyridinyl)-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]phenyl]-2-hydroxyethyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).