N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide

C31H41N3O4 — CID 129014081

About N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide

N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide (PubChem CID 129014081) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide
• PubChem CID: 129014081
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide
• SMILES: COC(C)(N)CCOC(C)(C)CCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C31H41N3O4/c1-30(2,38-22-20-31(3,32)37-4)19-21-33-28(35)15-9-10-16-29(36)34-23-26-13-6-5-11-24(26)17-18-25-12-7-8-14-27(25)34/h5-8,11-14H,9-10,15-16,19-23,32H2,1-4H3,(H,33,35)
• InChIKey: YUFYFZHLYSCFMR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide (CID 129014081) is N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide.

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

The canonical SMILES for N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide is COC(C)(N)CCOC(C)(C)CCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

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

The InChIKey is YUFYFZHLYSCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-30(2,38-22-20-31(3,32)37-4)19-21-33-28(35)15-9-10-16-29(36)34-23-26-13-6-5-11-24(26)17-18-25-12-7-8-14-27(25)34/h5-8,11-14H,9-10,15-16,19-23,32H2,1-4H3,(H,33,35).

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

N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide has a molecular weight of 519.69 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide is sourced from PubChem (CID 129014081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).