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

C28H40N4O2Si — CID 135961198

IUPAC7,7-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
SMILESCCCC1(CCC)C(=O)Nc2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4
InChIInChI=1S/C28H40N4O2Si/c1-6-11-28(12-7-2)22-16-23-21(15-24(22)30-27(28)33)20-10-8-9-19-17-32(31-25(19)26(20)29-23)18-34-13-14-35(3,4)5/h15-17,29H,6-14,18H2,1-5H3,(H,30,33)
InChIKeyWZTQNFYXAWHJIF-UHFFFAOYSA-N
MW492.74 g/mol
LogP6.62
Rot. Bonds9

About 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

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 135961198) has the molecular formula C28H40N4O2Si and a molecular weight of 492.74 g/mol. Its IUPAC name is 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 Name7,7-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 CID135961198
Molecular FormulaC28H40N4O2Si
Molecular Weight492.74 g/mol
Exact Mass492.29
IUPAC Name7,7-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
SMILESCCCC1(CCC)C(=O)Nc2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4
InChIInChI=1S/C28H40N4O2Si/c1-6-11-28(12-7-2)22-16-23-21(15-24(22)30-27(28)33)20-10-8-9-19-17-32(31-25(19)26(20)29-23)18-34-13-14-35(3,4)5/h15-17,29H,6-14,18H2,1-5H3,(H,30,33)
InChIKeyWZTQNFYXAWHJIF-UHFFFAOYSA-N
XLogP6.62
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.62
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 135961198) is 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 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 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 CCCC1(CCC)C(=O)Nc2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4.
What is the InChIKey of 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 WZTQNFYXAWHJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2Si/c1-6-11-28(12-7-2)22-16-23-21(15-24(22)30-27(28)33)20-10-8-9-19-17-32(31-25(19)26(20)29-23)18-34-13-14-35(3,4)5/h15-17,29H,6-14,18H2,1-5H3,(H,30,33).
What are the key properties of 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?
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 492.74 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 135961198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).