2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione

C38H37F2N5O4 — CID 177343997

About 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione

2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione (PubChem CID 177343997) has the molecular formula C38H37F2N5O4 and a molecular weight of 665.74 g/mol. Its IUPAC name is 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione
• PubChem CID: 177343997
• Molecular Formula: C38H37F2N5O4
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.28
• IUPAC Name: 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione
• SMILES: COc1cc(N2CCCc3cc(-c4cnn(CCCCCN5C(=O)c6ccccc6C5=O)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C38H37F2N5O4/c1-23-16-31-33(42(2)36(23)46)18-26(49-3)19-34(31)44-15-9-10-24-17-29(30(35(39)40)20-32(24)44)25-21-41-43(22-25)13-7-4-8-14-45-37(47)27-11-5-6-12-28(27)38(45)48/h5-6,11-12,16-22,35H,4,7-10,13-15H2,1-3H3
• InChIKey: HOHKWXNXZCMYLW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 89.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione (CID 177343997) is 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione is COc1cc(N2CCCc3cc(-c4cnn(CCCCCN5C(=O)c6ccccc6C5=O)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1.

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

The InChIKey is HOHKWXNXZCMYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N5O4/c1-23-16-31-33(42(2)36(23)46)18-26(49-3)19-34(31)44-15-9-10-24-17-29(30(35(39)40)20-32(24)44)25-21-41-43(22-25)13-7-4-8-14-45-37(47)27-11-5-6-12-28(27)38(45)48/h5-6,11-12,16-22,35H,4,7-10,13-15H2,1-3H3.

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

2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione has a molecular weight of 665.74 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 177343997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).