4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine

C20H25N7OS — CID 1071983

IUPAC4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
SMILESC1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1
InChIInChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2
InChIKeyZPVQONCMKZBGTB-UHFFFAOYSA-N
MW411.54 g/mol
LogP1.76
Rot. Bonds2

About 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine

4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine (PubChem CID 1071983) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine.

Molecular Properties

Compound Name4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
PubChem CID1071983
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
SMILESC1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1
InChIInChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2
InChIKeyZPVQONCMKZBGTB-UHFFFAOYSA-N
XLogP1.76
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
The IUPAC name of 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine (CID 1071983) is 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine.
What is the SMILES notation for 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
The canonical SMILES for 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine is C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1.
What is the InChIKey of 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
The InChIKey is ZPVQONCMKZBGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2.
What are the key properties of 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine?
4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine has a molecular weight of 411.54 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine is sourced from PubChem (CID 1071983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).