9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C70H122N10 — CID 140888560

IUPAC9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC(C2NCC(C3CC(C4CNC(C5CCCCC5)NC4)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CNC(C9CCCCC9)NC8)CC(C8CNC(C9CCCCC9)NC8)C7)C6CCC54)C3)CN2)CC1
InChIInChI=1S/C70H122N10/c1-5-17-45(18-6-1)67-71-37-53(38-72-67)49-31-50(54-39-73-68(74-40-54)46-19-7-2-8-20-46)34-57(33-49)79-61-27-15-13-25-59(61)65-63(79)29-30-64-66(65)60-26-14-16-28-62(60)80(64)58-35-51(55-41-75-69(76-42-55)47-21-9-3-10-22-47)32-52(36-58)56-43-77-70(78-44-56)48-23-11-4-12-24-48/h45-78H,1-44H2
InChIKeyPEPSMAPVQZGRSS-UHFFFAOYSA-N
MW1103.82 g/mol
LogP10.93
Rot. Bonds10

About 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888560) has the molecular formula C70H122N10 and a molecular weight of 1103.82 g/mol. Its IUPAC name is 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888560
Molecular FormulaC70H122N10
Molecular Weight1103.82 g/mol
Exact Mass1102.99
IUPAC Name9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC(C2NCC(C3CC(C4CNC(C5CCCCC5)NC4)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CNC(C9CCCCC9)NC8)CC(C8CNC(C9CCCCC9)NC8)C7)C6CCC54)C3)CN2)CC1
InChIInChI=1S/C70H122N10/c1-5-17-45(18-6-1)67-71-37-53(38-72-67)49-31-50(54-39-73-68(74-40-54)46-19-7-2-8-20-46)34-57(33-49)79-61-27-15-13-25-59(61)65-63(79)29-30-64-66(65)60-26-14-16-28-62(60)80(64)58-35-51(55-41-75-69(76-42-55)47-21-9-3-10-22-47)32-52(36-58)56-43-77-70(78-44-56)48-23-11-4-12-24-48/h45-78H,1-44H2
InChIKeyPEPSMAPVQZGRSS-UHFFFAOYSA-N
XLogP10.93
TPSA102.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.82
LogP ≤ 510.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

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Related Compounds

9,14-Bis[2-cyclohexyl-6-[4-(trifluoromethyl)cyclohexyl]-1,3-diazinan-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888825
5,6,7,8-Tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 54218452
5,14,23,32-Tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 90950718
5,14,23,32-Tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91204529
5,14,23,32-Tetrakis(3-methylpiperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91488932
7-Cyclohexyl-5-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazole
CID 121390028
Spiro[6,14,16,19,28-pentazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.020,25.026,30.012,31]hentriacontane-15,15'-6,14,16,28-tetrazanonacyclo[16.11.1.14,8.02,16.03,14.05,29.019,24.026,30.012,31]hentriacontane]
CID 137425803
9,14-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888492
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
N,N-dicyclohexyl-5-[4-[6-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]piperidin-2-yl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888511
N,N-dicyclohexyl-5-[4-[4-(1,3-diazinan-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888514
5,12-Bis(2-cyclohexyl-6-piperidin-2-yl-1,3-diazinan-4-yl)-1,2,3,4,4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-octadecahydroindolo[3,2-c]carbazole
CID 140888520

Frequently Asked Questions

What is the IUPAC name of 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-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(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888560) is 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-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(2-cyclohexyl-1,3-diazinan-5-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(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC(C2NCC(C3CC(C4CNC(C5CCCCC5)NC4)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CNC(C9CCCCC9)NC8)CC(C8CNC(C9CCCCC9)NC8)C7)C6CCC54)C3)CN2)CC1.
What is the InChIKey of 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is PEPSMAPVQZGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H122N10/c1-5-17-45(18-6-1)67-71-37-53(38-72-67)49-31-50(54-39-73-68(74-40-54)46-19-7-2-8-20-46)34-57(33-49)79-61-27-15-13-25-59(61)65-63(79)29-30-64-66(65)60-26-14-16-28-62(60)80(64)58-35-51(55-41-75-69(76-42-55)47-21-9-3-10-22-47)32-52(36-58)56-43-77-70(78-44-56)48-23-11-4-12-24-48/h45-78H,1-44H2.
What are the key properties of 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 1103.82 g/mol, XLogP of 10.93, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[3,5-bis(2-cyclohexyl-1,3-diazinan-5-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).