3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide

C33H38BrN3O4 — CID 91613491

About 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide

3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide (PubChem CID 91613491) has the molecular formula C33H38BrN3O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide
• PubChem CID: 91613491
• Molecular Formula: C33H38BrN3O4
• Molecular Weight: 620.59 g/mol
• Exact Mass: 619.20
• IUPAC Name: 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide
• SMILES: CCOc1cc(C2C3=C(CC(CC)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C33H38BrN3O4/c1-7-20-13-26-30(27(38)14-20)29(24(17-35)19(3)36-26)23-15-25(34)31(28(16-23)40-8-2)41-18-21-10-9-11-22(12-21)32(39)37-33(4,5)6/h9-12,15-16,20,24,29H,7-8,13-14,18H2,1-6H3,(H,37,39)
• InChIKey: LPQMSGKRLCBOFJ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide?

The IUPAC name of 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide (CID 91613491) is 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide.

What is the SMILES notation for 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide?

The canonical SMILES for 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide is CCOc1cc(C2C3=C(CC(CC)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C(=O)NC(C)(C)C)c1.

What is the InChIKey of 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide?

The InChIKey is LPQMSGKRLCBOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN3O4/c1-7-20-13-26-30(27(38)14-20)29(24(17-35)19(3)36-26)23-15-25(34)31(28(16-23)40-8-2)41-18-21-10-9-11-22(12-21)32(39)37-33(4,5)6/h9-12,15-16,20,24,29H,7-8,13-14,18H2,1-6H3,(H,37,39).

What are the key properties of 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide?

3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide has a molecular weight of 620.59 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide is sourced from PubChem (CID 91613491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).