20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene

C37H37N11O4 — CID 67481981

IUPAC20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene
SMILESc1cc2c3ccnc(c3c1)Oc1ncc(nc1N1CCNCC1)CCO2.c1cc2c3nc(ncc3c1)Oc1ncc(nc1N1CCNCC1)CCO2
InChIInChI=1S/C19H19N5O2.C18H18N6O2/c1-2-15-14-4-6-21-18(15)26-19-17(24-9-7-20-8-10-24)23-13(12-22-19)5-11-25-16(14)3-1;1-2-12-10-21-18-23-15(12)14(3-1)25-9-4-13-11-20-17(26-18)16(22-13)24-7-5-19-6-8-24/h1-4,6,12,20H,5,7-11H2;1-3,10-11,19H,4-9H2
InChIKeyNABJMKOFCWAPLJ-UHFFFAOYSA-N
MW699.78 g/mol
LogP3.72
Rot. Bonds2

About 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene

20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene (PubChem CID 67481981) has the molecular formula C37H37N11O4 and a molecular weight of 699.78 g/mol. Its IUPAC name is 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene.

Molecular Properties

Compound Name20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene
PubChem CID67481981
Molecular FormulaC37H37N11O4
Molecular Weight699.78 g/mol
Exact Mass699.30
IUPAC Name20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene
SMILESc1cc2c3ccnc(c3c1)Oc1ncc(nc1N1CCNCC1)CCO2.c1cc2c3nc(ncc3c1)Oc1ncc(nc1N1CCNCC1)CCO2
InChIInChI=1S/C19H19N5O2.C18H18N6O2/c1-2-15-14-4-6-21-18(15)26-19-17(24-9-7-20-8-10-24)23-13(12-22-19)5-11-25-16(14)3-1;1-2-12-10-21-18-23-15(12)14(3-1)25-9-4-13-11-20-17(26-18)16(22-13)24-7-5-19-6-8-24/h1-4,6,12,20H,5,7-11H2;1-3,10-11,19H,4-9H2
InChIKeyNABJMKOFCWAPLJ-UHFFFAOYSA-N
XLogP3.72
TPSA157.69 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene?
The IUPAC name of 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene (CID 67481981) is 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene.
What is the SMILES notation for 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene?
The canonical SMILES for 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene is c1cc2c3ccnc(c3c1)Oc1ncc(nc1N1CCNCC1)CCO2.c1cc2c3nc(ncc3c1)Oc1ncc(nc1N1CCNCC1)CCO2.
What is the InChIKey of 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene?
The InChIKey is NABJMKOFCWAPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C18H18N6O2/c1-2-15-14-4-6-21-18(15)26-19-17(24-9-7-20-8-10-24)23-13(12-22-19)5-11-25-16(14)3-1;1-2-12-10-21-18-23-15(12)14(3-1)25-9-4-13-11-20-17(26-18)16(22-13)24-7-5-19-6-8-24/h1-4,6,12,20H,5,7-11H2;1-3,10-11,19H,4-9H2.
What are the key properties of 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene?
20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene has a molecular weight of 699.78 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 20-piperazin-1-yl-2,9-dioxa-4,16,17,19-tetrazatetracyclo[8.6.2.23,6.014,18]icosa-1(16),3,5,10,12,14,17,19-octaene;18-piperazin-1-yl-2,13-dioxa-4,17,19-triazatetracyclo[14.2.2.03,8.07,12]icosa-1(19),3,5,7,9,11,16(20),17-octaene is sourced from PubChem (CID 67481981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).