[4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone

C26H27ClN6O — CID 46328159

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2nc3ncccc3n3cccc23)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN6O/c27-20-7-9-21(10-8-20)30-14-16-31(17-15-30)26(34)19-4-2-12-32(18-19)25-23-6-3-13-33(23)22-5-1-11-28-24(22)29-25/h1,3,5-11,13,19H,2,4,12,14-18H2
InChIKeyKBARGUFGUIMIOH-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.10
Rot. Bonds3

About [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone (PubChem CID 46328159) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone
PubChem CID46328159
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2nc3ncccc3n3cccc23)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H27ClN6O/c27-20-7-9-21(10-8-20)30-14-16-31(17-15-30)26(34)19-4-2-12-32(18-19)25-23-6-3-13-33(23)22-5-1-11-28-24(22)29-25/h1,3,5-11,13,19H,2,4,12,14-18H2
InChIKeyKBARGUFGUIMIOH-UHFFFAOYSA-N
XLogP4.10
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone (CID 46328159) is [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone is O=C(C1CCCN(c2nc3ncccc3n3cccc23)C1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone?
The InChIKey is KBARGUFGUIMIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O/c27-20-7-9-21(10-8-20)30-14-16-31(17-15-30)26(34)19-4-2-12-32(18-19)25-23-6-3-13-33(23)22-5-1-11-28-24(22)29-25/h1,3,5-11,13,19H,2,4,12,14-18H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone has a molecular weight of 475.00 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 46328159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).