2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

C25H21ClN4O2 — CID 135629407

IUPAC2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESO=C1C2=C(Nc3nc(N4CCCCC4)[nH]c(=O)c3C2c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C25H21ClN4O2/c26-15-10-8-14(9-11-15)18-19-21(16-6-2-3-7-17(16)22(19)31)27-23-20(18)24(32)29-25(28-23)30-12-4-1-5-13-30/h2-3,6-11,18H,1,4-5,12-13H2,(H2,27,28,29,32)
InChIKeyZIYOACVARVRGBS-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.58
Rot. Bonds2

About 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (PubChem CID 135629407) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
PubChem CID135629407
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESO=C1C2=C(Nc3nc(N4CCCCC4)[nH]c(=O)c3C2c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C25H21ClN4O2/c26-15-10-8-14(9-11-15)18-19-21(16-6-2-3-7-17(16)22(19)31)27-23-20(18)24(32)29-25(28-23)30-12-4-1-5-13-30/h2-3,6-11,18H,1,4-5,12-13H2,(H2,27,28,29,32)
InChIKeyZIYOACVARVRGBS-UHFFFAOYSA-N
XLogP4.58
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The IUPAC name of 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (CID 135629407) is 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The canonical SMILES for 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is O=C1C2=C(Nc3nc(N4CCCCC4)[nH]c(=O)c3C2c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The InChIKey is ZIYOACVARVRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c26-15-10-8-14(9-11-15)18-19-21(16-6-2-3-7-17(16)22(19)31)27-23-20(18)24(32)29-25(28-23)30-12-4-1-5-13-30/h2-3,6-11,18H,1,4-5,12-13H2,(H2,27,28,29,32).
What are the key properties of 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione has a molecular weight of 444.92 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is sourced from PubChem (CID 135629407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).