11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene

C25H27N7O3S — CID 58346691

IUPAC11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene
SMILESO=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCN2CCNCC2)cc1
InChIInChI=1S/C25H27N7O3S/c33-32(34)18-3-1-17(2-4-18)7-14-35-24-22-19-5-6-21-20(23(19)36-25(22)28-16-27-24)15-29-31(21)13-12-30-10-8-26-9-11-30/h1-4,15-16,26H,5-14H2
InChIKeyYTNGVUVWZSOWBF-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.09
Rot. Bonds8

About 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene

11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene (PubChem CID 58346691) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene.

Molecular Properties

Compound Name11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene
PubChem CID58346691
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene
SMILESO=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCN2CCNCC2)cc1
InChIInChI=1S/C25H27N7O3S/c33-32(34)18-3-1-17(2-4-18)7-14-35-24-22-19-5-6-21-20(23(19)36-25(22)28-16-27-24)15-29-31(21)13-12-30-10-8-26-9-11-30/h1-4,15-16,26H,5-14H2
InChIKeyYTNGVUVWZSOWBF-UHFFFAOYSA-N
XLogP3.09
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene?
The IUPAC name of 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene (CID 58346691) is 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene.
What is the SMILES notation for 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene?
The canonical SMILES for 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene is O=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCN2CCNCC2)cc1.
What is the InChIKey of 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene?
The InChIKey is YTNGVUVWZSOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c33-32(34)18-3-1-17(2-4-18)7-14-35-24-22-19-5-6-21-20(23(19)36-25(22)28-16-27-24)15-29-31(21)13-12-30-10-8-26-9-11-30/h1-4,15-16,26H,5-14H2.
What are the key properties of 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene?
11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene has a molecular weight of 505.60 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-nitrophenyl)ethoxy]-5-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaene is sourced from PubChem (CID 58346691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).