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

C35H29N7O3S — CID 10031911

IUPAC6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESCCOc1nc2sc3c(N4CCN(Cc5ccccc5)CC4)nc(-c4ccccc4[N+](=O)[O-])nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C35H29N7O3S/c1-2-45-34-26(21-36)28(24-13-7-4-8-14-24)29-30-31(46-35(29)39-34)33(38-32(37-30)25-15-9-10-16-27(25)42(43)44)41-19-17-40(18-20-41)22-23-11-5-3-6-12-23/h3-16H,2,17-20,22H2,1H3
InChIKeyMKIYWAYJQMCRGC-UHFFFAOYSA-N
MW627.73 g/mol
LogP7.07
Rot. Bonds8

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

6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (PubChem CID 10031911) has the molecular formula C35H29N7O3S and a molecular weight of 627.73 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
PubChem CID10031911
Molecular FormulaC35H29N7O3S
Molecular Weight627.73 g/mol
Exact Mass627.21
IUPAC Name6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESCCOc1nc2sc3c(N4CCN(Cc5ccccc5)CC4)nc(-c4ccccc4[N+](=O)[O-])nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C35H29N7O3S/c1-2-45-34-26(21-36)28(24-13-7-4-8-14-24)29-30-31(46-35(29)39-34)33(38-32(37-30)25-15-9-10-16-27(25)42(43)44)41-19-17-40(18-20-41)22-23-11-5-3-6-12-23/h3-16H,2,17-20,22H2,1H3
InChIKeyMKIYWAYJQMCRGC-UHFFFAOYSA-N
XLogP7.07
TPSA121.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (CID 10031911) is 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is CCOc1nc2sc3c(N4CCN(Cc5ccccc5)CC4)nc(-c4ccccc4[N+](=O)[O-])nc3c2c(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The InChIKey is MKIYWAYJQMCRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O3S/c1-2-45-34-26(21-36)28(24-13-7-4-8-14-24)29-30-31(46-35(29)39-34)33(38-32(37-30)25-15-9-10-16-27(25)42(43)44)41-19-17-40(18-20-41)22-23-11-5-3-6-12-23/h3-16H,2,17-20,22H2,1H3.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile has a molecular weight of 627.73 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is sourced from PubChem (CID 10031911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).