20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene

C35H51N9O — CID 134238351

IUPAC20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
SMILESCC1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1)CC2COCCN1CCNCC1
InChIInChI=1S/C35H51N9O/c1-28-5-4-15-41(2)34-9-8-30(24-38-34)33-10-12-37-35(40-33)39-31-7-3-6-29(23-31)25-44-20-19-43(16-11-28)26-32(44)27-45-22-21-42-17-13-36-14-18-42/h3,6-10,12,23-24,28,32,36H,4-5,11,13-22,25-27H2,1-2H3,(H,37,39,40)
InChIKeyXTGCXUURDHQYDE-UHFFFAOYSA-N
MW613.86 g/mol
LogP3.95
Rot. Bonds5

About 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene

20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene (PubChem CID 134238351) has the molecular formula C35H51N9O and a molecular weight of 613.86 g/mol. Its IUPAC name is 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene.

Molecular Properties

Compound Name20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
PubChem CID134238351
Molecular FormulaC35H51N9O
Molecular Weight613.86 g/mol
Exact Mass613.42
IUPAC Name20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
SMILESCC1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1)CC2COCCN1CCNCC1
InChIInChI=1S/C35H51N9O/c1-28-5-4-15-41(2)34-9-8-30(24-38-34)33-10-12-37-35(40-33)39-31-7-3-6-29(23-31)25-44-20-19-43(16-11-28)26-32(44)27-45-22-21-42-17-13-36-14-18-42/h3,6-10,12,23-24,28,32,36H,4-5,11,13-22,25-27H2,1-2H3,(H,37,39,40)
InChIKeyXTGCXUURDHQYDE-UHFFFAOYSA-N
XLogP3.95
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
The IUPAC name of 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene (CID 134238351) is 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene.
What is the SMILES notation for 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
The canonical SMILES for 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene is CC1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1)CC2COCCN1CCNCC1.
What is the InChIKey of 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
The InChIKey is XTGCXUURDHQYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N9O/c1-28-5-4-15-41(2)34-9-8-30(24-38-34)33-10-12-37-35(40-33)39-31-7-3-6-29(23-31)25-44-20-19-43(16-11-28)26-32(44)27-45-22-21-42-17-13-36-14-18-42/h3,6-10,12,23-24,28,32,36H,4-5,11,13-22,25-27H2,1-2H3,(H,37,39,40).
What are the key properties of 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene has a molecular weight of 613.86 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20,24-dimethyl-15-(2-piperazin-1-ylethoxymethyl)-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene is sourced from PubChem (CID 134238351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).