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

C30H31N5O3S — CID 11699526

IUPAC11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)cc(C)c12
InChIInChI=1S/C30H31N5O3S/c1-5-38-28-27-26(33-30(34-28)35-14-12-31-13-15-35)25-18(2)16-22(32-29(25)39-27)20-8-6-19(7-9-20)21-10-11-23(36-3)24(17-21)37-4/h6-11,16-17,31H,5,12-15H2,1-4H3
InChIKeyPCCUSUCTFOWEKN-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.71
Rot. Bonds7

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

11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11699526) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11699526
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)cc(C)c12
InChIInChI=1S/C30H31N5O3S/c1-5-38-28-27-26(33-30(34-28)35-14-12-31-13-15-35)25-18(2)16-22(32-29(25)39-27)20-8-6-19(7-9-20)21-10-11-23(36-3)24(17-21)37-4/h6-11,16-17,31H,5,12-15H2,1-4H3
InChIKeyPCCUSUCTFOWEKN-UHFFFAOYSA-N
XLogP5.71
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11699526) is 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)cc(C)c12.
What is the InChIKey of 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is PCCUSUCTFOWEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-5-38-28-27-26(33-30(34-28)35-14-12-31-13-15-35)25-18(2)16-22(32-29(25)39-27)20-8-6-19(7-9-20)21-10-11-23(36-3)24(17-21)37-4/h6-11,16-17,31H,5,12-15H2,1-4H3.
What are the key properties of 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 541.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3,4-dimethoxyphenyl)phenyl]-6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11699526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).