3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C30H32N6O2S — CID 46203775

IUPAC3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCOc1ccccc1N1CCN(Cc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCCC5)CC1
InChIInChI=1S/C30H32N6O2S/c1-2-38-24-14-8-7-13-23(24)34-18-16-33(17-19-34)20-26-31-32-30-35(21-10-4-3-5-11-21)28(37)27-22-12-6-9-15-25(22)39-29(27)36(26)30/h3-5,7-8,10-11,13-14H,2,6,9,12,15-20H2,1H3
InChIKeyHTBIFBWSDLTJOZ-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.69
Rot. Bonds6

About 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 46203775) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID46203775
Molecular FormulaC30H32N6O2S
Molecular Weight540.69 g/mol
Exact Mass540.23
IUPAC Name3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCOc1ccccc1N1CCN(Cc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCCC5)CC1
InChIInChI=1S/C30H32N6O2S/c1-2-38-24-14-8-7-13-23(24)34-18-16-33(17-19-34)20-26-31-32-30-35(21-10-4-3-5-11-21)28(37)27-22-12-6-9-15-25(22)39-29(27)36(26)30/h3-5,7-8,10-11,13-14H,2,6,9,12,15-20H2,1H3
InChIKeyHTBIFBWSDLTJOZ-UHFFFAOYSA-N
XLogP4.69
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 46203775) is 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CCOc1ccccc1N1CCN(Cc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CCCC5)CC1.
What is the InChIKey of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is HTBIFBWSDLTJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-2-38-24-14-8-7-13-23(24)34-18-16-33(17-19-34)20-26-31-32-30-35(21-10-4-3-5-11-21)28(37)27-22-12-6-9-15-25(22)39-29(27)36(26)30/h3-5,7-8,10-11,13-14H,2,6,9,12,15-20H2,1H3.
What are the key properties of 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 540.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 46203775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).