9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane

C39H65NO — CID 144990097

IUPAC9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane
SMILESC1CCC(CCCC2CCC(C3CCC(C4NC5CCCC5C5C4CCC4C6CCCCC6OC45)CC3)CC2)CC1
InChIInChI=1S/C39H65NO/c1-2-8-26(9-3-1)10-6-11-27-16-18-28(19-17-27)29-20-22-30(23-21-29)38-34-25-24-32-31-12-4-5-15-36(31)41-39(32)37(34)33-13-7-14-35(33)40-38/h26-40H,1-25H2
InChIKeyJHFZXAPBUFKTJV-UHFFFAOYSA-N
MW563.96 g/mol
LogP10.09
Rot. Bonds6

About 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane

9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane (PubChem CID 144990097) has the molecular formula C39H65NO and a molecular weight of 563.96 g/mol. Its IUPAC name is 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane.

Molecular Properties

Compound Name9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane
PubChem CID144990097
Molecular FormulaC39H65NO
Molecular Weight563.96 g/mol
Exact Mass563.51
IUPAC Name9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane
SMILESC1CCC(CCCC2CCC(C3CCC(C4NC5CCCC5C5C4CCC4C6CCCCC6OC45)CC3)CC2)CC1
InChIInChI=1S/C39H65NO/c1-2-8-26(9-3-1)10-6-11-27-16-18-28(19-17-27)29-20-22-30(23-21-29)38-34-25-24-32-31-12-4-5-15-36(31)41-39(32)37(34)33-13-7-14-35(33)40-38/h26-40H,1-25H2
InChIKeyJHFZXAPBUFKTJV-UHFFFAOYSA-N
XLogP10.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane?
The IUPAC name of 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane (CID 144990097) is 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane.
What is the SMILES notation for 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane?
The canonical SMILES for 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane is C1CCC(CCCC2CCC(C3CCC(C4NC5CCCC5C5C4CCC4C6CCCCC6OC45)CC3)CC2)CC1.
What is the InChIKey of 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane?
The InChIKey is JHFZXAPBUFKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65NO/c1-2-8-26(9-3-1)10-6-11-27-16-18-28(19-17-27)29-20-22-30(23-21-29)38-34-25-24-32-31-12-4-5-15-36(31)41-39(32)37(34)33-13-7-14-35(33)40-38/h26-40H,1-25H2.
What are the key properties of 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane?
9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane has a molecular weight of 563.96 g/mol, XLogP of 10.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3-cyclohexylpropyl)cyclohexyl]cyclohexyl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,7.014,19]icosane is sourced from PubChem (CID 144990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).