[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone

C68H110N2O2 — CID 140888745

IUPAC[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)C1CCC(C2CCC(C3CCCC(N4C5CCCCC5C5C6C7CCCCC7N(C7CCCC(C8CCC(C9CCC(C(=O)C%10CCCCC%10)CC9)CC8)C7)C6CCC54)C3)CC2)CC1
InChIInChI=1S/C68H110N2O2/c71-67(51-13-3-1-4-14-51)53-37-33-47(34-38-53)45-25-29-49(30-26-45)55-17-11-19-57(43-55)69-61-23-9-7-21-59(61)65-63(69)41-42-64-66(65)60-22-8-10-24-62(60)70(64)58-20-12-18-56(44-58)50-31-27-46(28-32-50)48-35-39-54(40-36-48)68(72)52-15-5-2-6-16-52/h45-66H,1-44H2
InChIKeyVUJBFLCUQKNLIL-UHFFFAOYSA-N
MW987.64 g/mol
LogP17.14
Rot. Bonds10

About [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone

[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone (PubChem CID 140888745) has the molecular formula C68H110N2O2 and a molecular weight of 987.64 g/mol. Its IUPAC name is [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone
PubChem CID140888745
Molecular FormulaC68H110N2O2
Molecular Weight987.64 g/mol
Exact Mass986.86
IUPAC Name[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)C1CCC(C2CCC(C3CCCC(N4C5CCCCC5C5C6C7CCCCC7N(C7CCCC(C8CCC(C9CCC(C(=O)C%10CCCCC%10)CC9)CC8)C7)C6CCC54)C3)CC2)CC1
InChIInChI=1S/C68H110N2O2/c71-67(51-13-3-1-4-14-51)53-37-33-47(34-38-53)45-25-29-49(30-26-45)55-17-11-19-57(43-55)69-61-23-9-7-21-59(61)65-63(69)41-42-64-66(65)60-22-8-10-24-62(60)70(64)58-20-12-18-56(44-58)50-31-27-46(28-32-50)48-35-39-54(40-36-48)68(72)52-15-5-2-6-16-52/h45-66H,1-44H2
InChIKeyVUJBFLCUQKNLIL-UHFFFAOYSA-N
XLogP17.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.64
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone?
The IUPAC name of [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone (CID 140888745) is [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone.
What is the SMILES notation for [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone?
The canonical SMILES for [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone is O=C(C1CCCCC1)C1CCC(C2CCC(C3CCCC(N4C5CCCCC5C5C6C7CCCCC7N(C7CCCC(C8CCC(C9CCC(C(=O)C%10CCCCC%10)CC9)CC8)C7)C6CCC54)C3)CC2)CC1.
What is the InChIKey of [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone?
The InChIKey is VUJBFLCUQKNLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H110N2O2/c71-67(51-13-3-1-4-14-51)53-37-33-47(34-38-53)45-25-29-49(30-26-45)55-17-11-19-57(43-55)69-61-23-9-7-21-59(61)65-63(69)41-42-64-66(65)60-22-8-10-24-62(60)70(64)58-20-12-18-56(44-58)50-31-27-46(28-32-50)48-35-39-54(40-36-48)68(72)52-15-5-2-6-16-52/h45-66H,1-44H2.
What are the key properties of [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone?
[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone has a molecular weight of 987.64 g/mol, XLogP of 17.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone is sourced from PubChem (CID 140888745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).