16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C25H22ClN5 — CID 1042673

IUPAC16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCN(c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C25H22ClN5/c26-17-8-10-18(11-9-17)29-12-14-30(15-13-29)25-20-5-3-4-19(20)21(16-27)24-28-22-6-1-2-7-23(22)31(24)25/h1-2,6-11H,3-5,12-15H2
InChIKeyCDXTXZMLCFQGPW-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.83
Rot. Bonds2

About 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 1042673) has the molecular formula C25H22ClN5 and a molecular weight of 427.94 g/mol. Its IUPAC name is 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID1042673
Molecular FormulaC25H22ClN5
Molecular Weight427.94 g/mol
Exact Mass427.16
IUPAC Name16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCN(c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C25H22ClN5/c26-17-8-10-18(11-9-17)29-12-14-30(15-13-29)25-20-5-3-4-19(20)21(16-27)24-28-22-6-1-2-7-23(22)31(24)25/h1-2,6-11H,3-5,12-15H2
InChIKeyCDXTXZMLCFQGPW-UHFFFAOYSA-N
XLogP4.83
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 1042673) is 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(N3CCN(c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is CDXTXZMLCFQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5/c26-17-8-10-18(11-9-17)29-12-14-30(15-13-29)25-20-5-3-4-19(20)21(16-27)24-28-22-6-1-2-7-23(22)31(24)25/h1-2,6-11H,3-5,12-15H2.
What are the key properties of 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 427.94 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 1042673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).