4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide

C35H49N3O8Si — CID 176519005

IUPAC4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide
SMILESCCO[Si](CCCNC(=O)CCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)(OCC)OCC
InChIInChI=1S/C35H49N3O8Si/c1-4-44-47(45-5-2,46-6-3)27-11-21-36-34(40)20-23-42-25-26-43-24-22-37-33(39)18-19-35(41)38-28-31-14-8-7-12-29(31)16-17-30-13-9-10-15-32(30)38/h7-10,12-15H,4-6,11,18-28H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyKEDMZMTTZSRSCN-UHFFFAOYSA-N
MW667.88 g/mol
LogP3.81
Rot. Bonds22

About 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide (PubChem CID 176519005) has the molecular formula C35H49N3O8Si and a molecular weight of 667.88 g/mol. Its IUPAC name is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide.

Molecular Properties

Compound Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide
PubChem CID176519005
Molecular FormulaC35H49N3O8Si
Molecular Weight667.88 g/mol
Exact Mass667.33
IUPAC Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide
SMILESCCO[Si](CCCNC(=O)CCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)(OCC)OCC
InChIInChI=1S/C35H49N3O8Si/c1-4-44-47(45-5-2,46-6-3)27-11-21-36-34(40)20-23-42-25-26-43-24-22-37-33(39)18-19-35(41)38-28-31-14-8-7-12-29(31)16-17-30-13-9-10-15-32(30)38/h7-10,12-15H,4-6,11,18-28H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyKEDMZMTTZSRSCN-UHFFFAOYSA-N
XLogP3.81
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide?
The IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide (CID 176519005) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide.
What is the SMILES notation for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide?
The canonical SMILES for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide is CCO[Si](CCCNC(=O)CCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)(OCC)OCC.
What is the InChIKey of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide?
The InChIKey is KEDMZMTTZSRSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O8Si/c1-4-44-47(45-5-2,46-6-3)27-11-21-36-34(40)20-23-42-25-26-43-24-22-37-33(39)18-19-35(41)38-28-31-14-8-7-12-29(31)16-17-30-13-9-10-15-32(30)38/h7-10,12-15H,4-6,11,18-28H2,1-3H3,(H,36,40)(H,37,39).
What are the key properties of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide?
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide has a molecular weight of 667.88 g/mol, XLogP of 3.81, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[3-oxo-3-(3-triethoxysilylpropylamino)propoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 176519005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).