4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene

C21H26Cl2N4 — CID 123855480

IUPAC4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene
SMILESCCC1C=C2C(N3CCNCC3)=CCC(C)c3c(Cl)cc(Cl)cc3N2C=N1
InChIInChI=1S/C21H26Cl2N4/c1-3-16-12-19-18(26-8-6-24-7-9-26)5-4-14(2)21-17(23)10-15(22)11-20(21)27(19)13-25-16/h5,10-14,16,24H,3-4,6-9H2,1-2H3
InChIKeyPYJWYJMTPYNFEM-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.80
Rot. Bonds2

About 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene

4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene (PubChem CID 123855480) has the molecular formula C21H26Cl2N4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene.

Molecular Properties

Compound Name4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene
PubChem CID123855480
Molecular FormulaC21H26Cl2N4
Molecular Weight405.37 g/mol
Exact Mass404.15
IUPAC Name4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene
SMILESCCC1C=C2C(N3CCNCC3)=CCC(C)c3c(Cl)cc(Cl)cc3N2C=N1
InChIInChI=1S/C21H26Cl2N4/c1-3-16-12-19-18(26-8-6-24-7-9-26)5-4-14(2)21-17(23)10-15(22)11-20(21)27(19)13-25-16/h5,10-14,16,24H,3-4,6-9H2,1-2H3
InChIKeyPYJWYJMTPYNFEM-UHFFFAOYSA-N
XLogP4.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene?
The IUPAC name of 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene (CID 123855480) is 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene.
What is the SMILES notation for 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene?
The canonical SMILES for 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene is CCC1C=C2C(N3CCNCC3)=CCC(C)c3c(Cl)cc(Cl)cc3N2C=N1.
What is the InChIKey of 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene?
The InChIKey is PYJWYJMTPYNFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4/c1-3-16-12-19-18(26-8-6-24-7-9-26)5-4-14(2)21-17(23)10-15(22)11-20(21)27(19)13-25-16/h5,10-14,16,24H,3-4,6-9H2,1-2H3.
What are the key properties of 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene?
4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene has a molecular weight of 405.37 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene is sourced from PubChem (CID 123855480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).