2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide

C46H43N11O6 — CID 159166031

About 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide (PubChem CID 159166031) has the molecular formula C46H43N11O6 and a molecular weight of 845.92 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide
• PubChem CID: 159166031
• Molecular Formula: C46H43N11O6
• Molecular Weight: 845.92 g/mol
• Exact Mass: 845.34
• IUPAC Name: 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)cc(CC#N)c(=O)n2Cc1ccccn1.[H]/N=C(Cc1cc2cc(-c3c(C)noc3C)c(OC)cc2n(Cc2ccccn2)c1=O)\N=N\N
• InChI: InChI=1S/C23H23N7O3.C23H20N4O3/c1-13-22(14(2)33-28-13)18-9-15-8-16(10-21(24)27-29-25)23(31)30(19(15)11-20(18)32-3)12-17-6-4-5-7-26-17;1-14-22(15(2)30-26-14)19-11-17-10-16(7-8-24)23(28)27(20(17)12-21(19)29-3)13-18-6-4-5-9-25-18/h4-9,11H,10,12H2,1-3H3,(H3,24,25,27);4-6,9-12H,7,13H2,1-3H3
• InChIKey: KLBUAWSFMJKJJY-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 238.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.92
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide?

The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide (CID 159166031) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide.

What is the SMILES notation for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide?

The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide is COc1cc2c(cc1-c1c(C)noc1C)cc(CC#N)c(=O)n2Cc1ccccn1.[H]/N=C(Cc1cc2cc(-c3c(C)noc3C)c(OC)cc2n(Cc2ccccn2)c1=O)\N=N\N.

What is the InChIKey of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide?

The InChIKey is KLBUAWSFMJKJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3.C23H20N4O3/c1-13-22(14(2)33-28-13)18-9-15-8-16(10-21(24)27-29-25)23(31)30(19(15)11-20(18)32-3)12-17-6-4-5-7-26-17;1-14-22(15(2)30-26-14)19-11-17-10-16(7-8-24)23(28)27(20(17)12-21(19)29-3)13-18-6-4-5-9-25-18/h4-9,11H,10,12H2,1-3H3,(H3,24,25,27);4-6,9-12H,7,13H2,1-3H3.

What are the key properties of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide?

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide has a molecular weight of 845.92 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]acetonitrile;2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]-N-hydrazinylideneethanimidamide is sourced from PubChem (CID 159166031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).