3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H45F2N7O7 — CID 177343965

About 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177343965) has the molecular formula C45H45F2N7O7 and a molecular weight of 833.89 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177343965
• Molecular Formula: C45H45F2N7O7
• Molecular Weight: 833.89 g/mol
• Exact Mass: 833.33
• IUPAC Name: 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCCc3cc(-c4cnn(C(=O)CC5(O)CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C45H45F2N7O7/c1-25-15-34-37(50(2)43(25)58)18-30(61-3)19-38(34)52-12-4-5-26-17-32(33(41(46)47)20-36(26)52)28-22-48-54(24-28)40(56)21-45(60)10-13-51(14-11-45)29-6-7-31-27(16-29)23-53(44(31)59)35-8-9-39(55)49-42(35)57/h6-7,15-20,22,24,35,41,60H,4-5,8-14,21,23H2,1-3H3,(H,49,55,57)
• InChIKey: PFQCBPGIEAMBRH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 159.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.89
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177343965) is 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCCc3cc(-c4cnn(C(=O)CC5(O)CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1.

What is the InChIKey of 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PFQCBPGIEAMBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F2N7O7/c1-25-15-34-37(50(2)43(25)58)18-30(61-3)19-38(34)52-12-4-5-26-17-32(33(41(46)47)20-36(26)52)28-22-48-54(24-28)40(56)21-45(60)10-13-51(14-11-45)29-6-7-31-27(16-29)23-53(44(31)59)35-8-9-39(55)49-42(35)57/h6-7,15-20,22,24,35,41,60H,4-5,8-14,21,23H2,1-3H3,(H,49,55,57).

What are the key properties of 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 833.89 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177343965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).