4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde

C28H26N6O2S — CID 87413494

IUPAC4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccc(C=O)cc4)cc3)nc(C)c12
InChIInChI=1S/C28H26N6O2S/c1-3-36-26-24-23(31-28(33-26)34-14-12-29-13-15-34)22-17(2)30-25(32-27(22)37-24)21-10-8-20(9-11-21)19-6-4-18(16-35)5-7-19/h4-11,16,29H,3,12-15H2,1-2H3
InChIKeyDULHARBMCCHANS-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.90
Rot. Bonds6

About 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde

4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde (PubChem CID 87413494) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde
PubChem CID87413494
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC Name4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccc(C=O)cc4)cc3)nc(C)c12
InChIInChI=1S/C28H26N6O2S/c1-3-36-26-24-23(31-28(33-26)34-14-12-29-13-15-34)22-17(2)30-25(32-27(22)37-24)21-10-8-20(9-11-21)19-6-4-18(16-35)5-7-19/h4-11,16,29H,3,12-15H2,1-2H3
InChIKeyDULHARBMCCHANS-UHFFFAOYSA-N
XLogP4.90
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde?
The IUPAC name of 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde (CID 87413494) is 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde?
The canonical SMILES for 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4ccc(C=O)cc4)cc3)nc(C)c12.
What is the InChIKey of 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde?
The InChIKey is DULHARBMCCHANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-3-36-26-24-23(31-28(33-26)34-14-12-29-13-15-34)22-17(2)30-25(32-27(22)37-24)21-10-8-20(9-11-21)19-6-4-18(16-35)5-7-19/h4-11,16,29H,3,12-15H2,1-2H3.
What are the key properties of 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde?
4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde has a molecular weight of 510.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-ethoxy-13-methyl-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-hexaen-11-yl)phenyl]benzaldehyde is sourced from PubChem (CID 87413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).