9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C50H86N6 — CID 140888510

IUPAC9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC(C2NCCC(C3CCCC(N4C5CCCCC5C5C6C7CCCCC7N(C7CCCC(C8CCNC(C9CCCCC9)N8)C7)C6CCC54)C3)N2)CC1
InChIInChI=1S/C50H86N6/c1-3-13-33(14-4-1)49-51-29-27-41(53-49)35-17-11-19-37(31-35)55-43-23-9-7-21-39(43)47-45(55)25-26-46-48(47)40-22-8-10-24-44(40)56(46)38-20-12-18-36(32-38)42-28-30-52-50(54-42)34-15-5-2-6-16-34/h33-54H,1-32H2
InChIKeyKMTPDWICNGOYBY-UHFFFAOYSA-N
MW771.28 g/mol
LogP9.33
Rot. Bonds6

About 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888510) has the molecular formula C50H86N6 and a molecular weight of 771.28 g/mol. Its IUPAC name is 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888510
Molecular FormulaC50H86N6
Molecular Weight771.28 g/mol
Exact Mass770.69
IUPAC Name9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC(C2NCCC(C3CCCC(N4C5CCCCC5C5C6C7CCCCC7N(C7CCCC(C8CCNC(C9CCCCC9)N8)C7)C6CCC54)C3)N2)CC1
InChIInChI=1S/C50H86N6/c1-3-13-33(14-4-1)49-51-29-27-41(53-49)35-17-11-19-37(31-35)55-43-23-9-7-21-39(43)47-45(55)25-26-46-48(47)40-22-8-10-24-44(40)56(46)38-20-12-18-36(32-38)42-28-30-52-50(54-42)34-15-5-2-6-16-34/h33-54H,1-32H2
InChIKeyKMTPDWICNGOYBY-UHFFFAOYSA-N
XLogP9.33
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.28
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-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-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888510) is 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-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-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC(C2NCCC(C3CCCC(N4C5CCCCC5C5C6C7CCCCC7N(C7CCCC(C8CCNC(C9CCCCC9)N8)C7)C6CCC54)C3)N2)CC1.
What is the InChIKey of 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is KMTPDWICNGOYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N6/c1-3-13-33(14-4-1)49-51-29-27-41(53-49)35-17-11-19-37(31-35)55-43-23-9-7-21-39(43)47-45(55)25-26-46-48(47)40-22-8-10-24-44(40)56(46)38-20-12-18-36(32-38)42-28-30-52-50(54-42)34-15-5-2-6-16-34/h33-54H,1-32H2.
What are the key properties of 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 771.28 g/mol, XLogP of 9.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).