9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C38H66N6 — CID 140888522

IUPAC9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2C(C1)C1C3C4CCCCC4N(C4CCCC(C5CNCCN5)C4)C3CCC1N2C1CCCC(C2CNCCN2)C1
InChIInChI=1S/C38H66N6/c1-3-13-33-29(11-1)37-35(43(33)27-9-5-7-25(21-27)31-23-39-17-19-41-31)15-16-36-38(37)30-12-2-4-14-34(30)44(36)28-10-6-8-26(22-28)32-24-40-18-20-42-32/h25-42H,1-24H2
InChIKeySVPUFIIGWQAMQR-UHFFFAOYSA-N
MW606.99 g/mol
LogP4.74
Rot. Bonds4

About 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888522) has the molecular formula C38H66N6 and a molecular weight of 606.99 g/mol. Its IUPAC name is 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888522
Molecular FormulaC38H66N6
Molecular Weight606.99 g/mol
Exact Mass606.53
IUPAC Name9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2C(C1)C1C3C4CCCCC4N(C4CCCC(C5CNCCN5)C4)C3CCC1N2C1CCCC(C2CNCCN2)C1
InChIInChI=1S/C38H66N6/c1-3-13-33-29(11-1)37-35(43(33)27-9-5-7-25(21-27)31-23-39-17-19-41-31)15-16-36-38(37)30-12-2-4-14-34(30)44(36)28-10-6-8-26(22-28)32-24-40-18-20-42-32/h25-42H,1-24H2
InChIKeySVPUFIIGWQAMQR-UHFFFAOYSA-N
XLogP4.74
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.99
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888522) is 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC2C(C1)C1C3C4CCCCC4N(C4CCCC(C5CNCCN5)C4)C3CCC1N2C1CCCC(C2CNCCN2)C1.
What is the InChIKey of 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is SVPUFIIGWQAMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N6/c1-3-13-33-29(11-1)37-35(43(33)27-9-5-7-25(21-27)31-23-39-17-19-41-31)15-16-36-38(37)30-12-2-4-14-34(30)44(36)28-10-6-8-26(22-28)32-24-40-18-20-42-32/h25-42H,1-24H2.
What are the key properties of 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 606.99 g/mol, XLogP of 4.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis(3-piperazin-2-ylcyclohexyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).