9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C74H126N6 — CID 140888536

IUPAC9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC(C2CCC(C3CC(C4CCC(C5CCCCC5)CN4)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CCC(C9CCCCC9)CN8)CC(C8CCC(C9CCCCC9)CN8)C7)C6CCC54)C3)NC2)CC1
InChIInChI=1S/C74H126N6/c1-5-17-49(18-6-1)53-29-33-65(75-45-53)57-39-58(66-34-30-54(46-76-66)50-19-7-2-8-20-50)42-61(41-57)79-69-27-15-13-25-63(69)73-71(79)37-38-72-74(73)64-26-14-16-28-70(64)80(72)62-43-59(67-35-31-55(47-77-67)51-21-9-3-10-22-51)40-60(44-62)68-36-32-56(48-78-68)52-23-11-4-12-24-52/h49-78H,1-48H2
InChIKeyZDBRJSKWQKUWKE-UHFFFAOYSA-N
MW1099.86 g/mol
LogP15.86
Rot. Bonds10

About 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888536) has the molecular formula C74H126N6 and a molecular weight of 1099.86 g/mol. Its IUPAC name is 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888536
Molecular FormulaC74H126N6
Molecular Weight1099.86 g/mol
Exact Mass1099.00
IUPAC Name9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC(C2CCC(C3CC(C4CCC(C5CCCCC5)CN4)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CCC(C9CCCCC9)CN8)CC(C8CCC(C9CCCCC9)CN8)C7)C6CCC54)C3)NC2)CC1
InChIInChI=1S/C74H126N6/c1-5-17-49(18-6-1)53-29-33-65(75-45-53)57-39-58(66-34-30-54(46-76-66)50-19-7-2-8-20-50)42-61(41-57)79-69-27-15-13-25-63(69)73-71(79)37-38-72-74(73)64-26-14-16-28-70(64)80(72)62-43-59(67-35-31-55(47-77-67)51-21-9-3-10-22-51)40-60(44-62)68-36-32-56(48-78-68)52-23-11-4-12-24-52/h49-78H,1-48H2
InChIKeyZDBRJSKWQKUWKE-UHFFFAOYSA-N
XLogP15.86
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.86
LogP ≤ 515.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888536) is 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC(C2CCC(C3CC(C4CCC(C5CCCCC5)CN4)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CCC(C9CCCCC9)CN8)CC(C8CCC(C9CCCCC9)CN8)C7)C6CCC54)C3)NC2)CC1.
What is the InChIKey of 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is ZDBRJSKWQKUWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H126N6/c1-5-17-49(18-6-1)53-29-33-65(75-45-53)57-39-58(66-34-30-54(46-76-66)50-19-7-2-8-20-50)42-61(41-57)79-69-27-15-13-25-63(69)73-71(79)37-38-72-74(73)64-26-14-16-28-70(64)80(72)62-43-59(67-35-31-55(47-77-67)51-21-9-3-10-22-51)40-60(44-62)68-36-32-56(48-78-68)52-23-11-4-12-24-52/h49-78H,1-48H2.
What are the key properties of 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 1099.86 g/mol, XLogP of 15.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[3,5-bis(5-cyclohexylpiperidin-2-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).