7,7-diethyl-5-prop-2-enyl-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

C29H40N4O2Si — CID 135961319

IUPAC7,7-diethyl-5-prop-2-enyl-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(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
InChIInChI=1S/C29H40N4O2Si/c1-7-13-33-25-16-22-21-12-10-11-20-18-32(19-35-14-15-36(4,5)6)31-26(20)27(21)30-24(22)17-23(25)29(8-2,9-3)28(33)34/h7,16-18,30H,1,8-15,19H2,2-6H3
InChIKeyJBAZNHNHRHDTBO-UHFFFAOYSA-N
MW504.75 g/mol
LogP6.42
Rot. Bonds9

About 7,7-diethyl-5-prop-2-enyl-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-diethyl-5-prop-2-enyl-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 135961319) has the molecular formula C29H40N4O2Si and a molecular weight of 504.75 g/mol. Its IUPAC name is 7,7-diethyl-5-prop-2-enyl-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-diethyl-5-prop-2-enyl-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 CID135961319
Molecular FormulaC29H40N4O2Si
Molecular Weight504.75 g/mol
Exact Mass504.29
IUPAC Name7,7-diethyl-5-prop-2-enyl-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(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
InChIInChI=1S/C29H40N4O2Si/c1-7-13-33-25-16-22-21-12-10-11-20-18-32(19-35-14-15-36(4,5)6)31-26(20)27(21)30-24(22)17-23(25)29(8-2,9-3)28(33)34/h7,16-18,30H,1,8-15,19H2,2-6H3
InChIKeyJBAZNHNHRHDTBO-UHFFFAOYSA-N
XLogP6.42
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 56.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-prop-2-enyl-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-diethyl-5-prop-2-enyl-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 135961319) is 7,7-diethyl-5-prop-2-enyl-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-diethyl-5-prop-2-enyl-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-diethyl-5-prop-2-enyl-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(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4.
What is the InChIKey of 7,7-diethyl-5-prop-2-enyl-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 JBAZNHNHRHDTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2Si/c1-7-13-33-25-16-22-21-12-10-11-20-18-32(19-35-14-15-36(4,5)6)31-26(20)27(21)30-24(22)17-23(25)29(8-2,9-3)28(33)34/h7,16-18,30H,1,8-15,19H2,2-6H3.
What are the key properties of 7,7-diethyl-5-prop-2-enyl-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-diethyl-5-prop-2-enyl-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 504.75 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-prop-2-enyl-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 135961319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).