6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C27H26N6OS — CID 59755131

IUPAC6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccccc4)cc3)nc(C)c12
InChIInChI=1S/C27H26N6OS/c1-3-34-25-23-22(30-27(32-25)33-15-13-28-14-16-33)21-17(2)29-24(31-26(21)35-23)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,28H,3,13-16H2,1-2H3
InChIKeyRUKXUNZBRCXOEG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.09
Rot. Bonds5

About 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 59755131) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID59755131
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccccc4)cc3)nc(C)c12
InChIInChI=1S/C27H26N6OS/c1-3-34-25-23-22(30-27(32-25)33-15-13-28-14-16-33)21-17(2)29-24(31-26(21)35-23)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,28H,3,13-16H2,1-2H3
InChIKeyRUKXUNZBRCXOEG-UHFFFAOYSA-N
XLogP5.09
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 59755131) is 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccccc4)cc3)nc(C)c12.
What is the InChIKey of 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is RUKXUNZBRCXOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-3-34-25-23-22(30-27(32-25)33-15-13-28-14-16-33)21-17(2)29-24(31-26(21)35-23)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,28H,3,13-16H2,1-2H3.
What are the key properties of 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 482.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-13-methyl-11-(4-phenylphenyl)-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 59755131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).