methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate

C19H27N3O4 — CID 3749359

About methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate

methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate (PubChem CID 3749359) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate
• PubChem CID: 3749359
• Molecular Formula: C19H27N3O4
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.20
• IUPAC Name: methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate
• SMILES: COC(=O)C(CC(C)C)NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C19H27N3O4/c1-12(2)7-15(18(24)26-3)20-19(25)21-9-13-8-14(11-21)16-5-4-6-17(23)22(16)10-13/h4-6,12-15H,7-11H2,1-3H3,(H,20,25)
• InChIKey: UBGWGSLTOWNMSA-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate?

The IUPAC name of methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate (CID 3749359) is methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate.

What is the SMILES notation for methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate?

The canonical SMILES for methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate?

The InChIKey is UBGWGSLTOWNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(2)7-15(18(24)26-3)20-19(25)21-9-13-8-14(11-21)16-5-4-6-17(23)22(16)10-13/h4-6,12-15H,7-11H2,1-3H3,(H,20,25).

What are the key properties of methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate?

methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate has a molecular weight of 361.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate is sourced from PubChem (CID 3749359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).