5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

C31H44N4O2Si — CID 135961431

IUPAC5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESC=CCN1C(=O)C(CCC)(CCC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
InChIInChI=1S/C31H44N4O2Si/c1-7-13-31(14-8-2)25-19-26-24(18-27(25)35(15-9-3)30(31)36)23-12-10-11-22-20-34(33-28(22)29(23)32-26)21-37-16-17-38(4,5)6/h9,18-20,32H,3,7-8,10-17,21H2,1-2,4-6H3
InChIKeyTXFDTARJJGAGPX-UHFFFAOYSA-N
MW532.81 g/mol
LogP7.20
Rot. Bonds11

About 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (PubChem CID 135961431) has the molecular formula C31H44N4O2Si and a molecular weight of 532.81 g/mol. Its IUPAC name is 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.

Molecular Properties

Compound Name5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
PubChem CID135961431
Molecular FormulaC31H44N4O2Si
Molecular Weight532.81 g/mol
Exact Mass532.32
IUPAC Name5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESC=CCN1C(=O)C(CCC)(CCC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
InChIInChI=1S/C31H44N4O2Si/c1-7-13-31(14-8-2)25-19-26-24(18-27(25)35(15-9-3)30(31)36)23-12-10-11-22-20-34(33-28(22)29(23)32-26)21-37-16-17-38(4,5)6/h9,18-20,32H,3,7-8,10-17,21H2,1-2,4-6H3
InChIKeyTXFDTARJJGAGPX-UHFFFAOYSA-N
XLogP7.20
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The IUPAC name of 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (CID 135961431) is 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.
What is the SMILES notation for 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The canonical SMILES for 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is C=CCN1C(=O)C(CCC)(CCC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4.
What is the InChIKey of 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The InChIKey is TXFDTARJJGAGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O2Si/c1-7-13-31(14-8-2)25-19-26-24(18-27(25)35(15-9-3)30(31)36)23-12-10-11-22-20-34(33-28(22)29(23)32-26)21-37-16-17-38(4,5)6/h9,18-20,32H,3,7-8,10-17,21H2,1-2,4-6H3.
What are the key properties of 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one has a molecular weight of 532.81 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is sourced from PubChem (CID 135961431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).