(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane

C39H36Cl2N8O2 — CID 158426823

About (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane

(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane (PubChem CID 158426823) has the molecular formula C39H36Cl2N8O2 and a molecular weight of 719.68 g/mol. Its IUPAC name is (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane.

Molecular Properties

• Compound Name: (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane
• PubChem CID: 158426823
• Molecular Formula: C39H36Cl2N8O2
• Molecular Weight: 719.68 g/mol
• Exact Mass: 718.23
• IUPAC Name: (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane
• SMILES: C.Cc1ccn(-c2nc3c(Cl)cccc3cc2[C@H](C)N)n1.Cc1ccn(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)n1
• InChI: InChI=1S/C23H17ClN4O2.C15H15ClN4.CH4/c1-13-10-11-27(26-13)21-18(12-15-6-5-9-19(24)20(15)25-21)14(2)28-22(29)16-7-3-4-8-17(16)23(28)30;1-9-6-7-20(19-9)15-12(10(2)17)8-11-4-3-5-13(16)14(11)18-15;/h3-12,14H,1-2H3;3-8,10H,17H2,1-2H3;1H4/t14-;10-;/m00./s1
• InChIKey: HBDPLGHCLIXDFT-YOXOOFMUSA-N
• XLogP: 8.78
• TPSA: 124.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.68
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane?

The IUPAC name of (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane (CID 158426823) is (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane.

What is the SMILES notation for (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane?

The canonical SMILES for (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane is C.Cc1ccn(-c2nc3c(Cl)cccc3cc2[C@H](C)N)n1.Cc1ccn(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)n1.

What is the InChIKey of (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane?

The InChIKey is HBDPLGHCLIXDFT-YOXOOFMUSA-N. The full InChI is InChI=1S/C23H17ClN4O2.C15H15ClN4.CH4/c1-13-10-11-27(26-13)21-18(12-15-6-5-9-19(24)20(15)25-21)14(2)28-22(29)16-7-3-4-8-17(16)23(28)30;1-9-6-7-20(19-9)15-12(10(2)17)8-11-4-3-5-13(16)14(11)18-15;/h3-12,14H,1-2H3;3-8,10H,17H2,1-2H3;1H4/t14-;10-;/m00./s1.

What are the key properties of (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane?

(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane has a molecular weight of 719.68 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;methane is sourced from PubChem (CID 158426823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).