methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate

C25H26N2O4 — CID 170936642

About methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate

methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate (PubChem CID 170936642) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
• PubChem CID: 170936642
• Molecular Formula: C25H26N2O4
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.19
• IUPAC Name: methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C25H26N2O4/c1-31-25(30)13-7-6-12-23(28)26-17-16-24(29)27-18-21-10-3-2-8-19(21)14-15-20-9-4-5-11-22(20)27/h2-5,8-11H,6-7,12-13,16-18H2,1H3,(H,26,28)
• InChIKey: PCADTLBGYNZBIZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?

The IUPAC name of methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate (CID 170936642) is methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?

The InChIKey is PCADTLBGYNZBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-31-25(30)13-7-6-12-23(28)26-17-16-24(29)27-18-21-10-3-2-8-19(21)14-15-20-9-4-5-11-22(20)27/h2-5,8-11H,6-7,12-13,16-18H2,1H3,(H,26,28).

What are the key properties of methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?

methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate has a molecular weight of 418.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate is sourced from PubChem (CID 170936642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).