2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione

C44H30Cl3N5O4 — CID 159640879

About 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione

2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 159640879) has the molecular formula C44H30Cl3N5O4 and a molecular weight of 799.11 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione
• PubChem CID: 159640879
• Molecular Formula: C44H30Cl3N5O4
• Molecular Weight: 799.11 g/mol
• Exact Mass: 797.14
• IUPAC Name: 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione
• SMILES: C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.Cc1cccc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)n1
• InChI: InChI=1S/C25H18ClN3O2.C19H12Cl2N2O2/c1-14-7-5-12-21(27-14)23-19(13-16-8-6-11-20(26)22(16)28-23)15(2)29-24(30)17-9-3-4-10-18(17)25(29)31;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21/h3-13,15H,1-2H3;2-10H,1H3/t15-;10-/m00/s1
• InChIKey: MQINAGRTTOKXBP-GGCSJZSCSA-N
• XLogP: 10.51
• TPSA: 113.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.11
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 159640879) is 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione is C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.Cc1cccc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)n1.

What is the InChIKey of 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

The InChIKey is MQINAGRTTOKXBP-GGCSJZSCSA-N. The full InChI is InChI=1S/C25H18ClN3O2.C19H12Cl2N2O2/c1-14-7-5-12-21(27-14)23-19(13-16-8-6-11-20(26)22(16)28-23)15(2)29-24(30)17-9-3-4-10-18(17)25(29)31;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21/h3-13,15H,1-2H3;2-10H,1H3/t15-;10-/m00/s1.

What are the key properties of 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 799.11 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[8-chloro-2-(6-methyl-2-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159640879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).