[4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone

C47H77N3OS — CID 140888978

IUPAC[4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone
SMILESO=C(C1CCC(C2CCC(C3CCC4SC5CC6C7CCCCC7N(C7CCCCC7)C6CC5C4C3)CC2)CC1)C1CCC(C2CCNNC2)CC1
InChIInChI=1S/C47H77N3OS/c51-47(35-20-16-33(17-21-35)37-24-25-48-49-29-37)34-18-14-31(15-19-34)30-10-12-32(13-11-30)36-22-23-45-41(26-36)42-27-44-40(28-46(42)52-45)39-8-4-5-9-43(39)50(44)38-6-2-1-3-7-38/h30-46,48-49H,1-29H2
InChIKeySNRPYEUVZBNYMK-UHFFFAOYSA-N
MW732.22 g/mol
LogP10.59
Rot. Bonds6

About [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone

[4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone (PubChem CID 140888978) has the molecular formula C47H77N3OS and a molecular weight of 732.22 g/mol. Its IUPAC name is [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone
PubChem CID140888978
Molecular FormulaC47H77N3OS
Molecular Weight732.22 g/mol
Exact Mass731.58
IUPAC Name[4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone
SMILESO=C(C1CCC(C2CCC(C3CCC4SC5CC6C7CCCCC7N(C7CCCCC7)C6CC5C4C3)CC2)CC1)C1CCC(C2CCNNC2)CC1
InChIInChI=1S/C47H77N3OS/c51-47(35-20-16-33(17-21-35)37-24-25-48-49-29-37)34-18-14-31(15-19-34)30-10-12-32(13-11-30)36-22-23-45-41(26-36)42-27-44-40(28-46(42)52-45)39-8-4-5-9-43(39)50(44)38-6-2-1-3-7-38/h30-46,48-49H,1-29H2
InChIKeySNRPYEUVZBNYMK-UHFFFAOYSA-N
XLogP10.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.22
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone with MolForge

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Related Compounds

5,11-dicyclohexyl-2-[9-[4-(diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-6-yl]-1,2,3,4,4a,5a,6,6a,6b,7,8,9,10,10a,11a,12,12a,12b-octadecahydroindolo[3,2-b]carbazole
CID 140888984
[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
9-cyclohexyl-7-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indole
CID 118587293
2-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 118228717
9-(3-cyclohexylcyclohexyl)-3-[9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(4-cyclohexylcyclohexyl)-3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 161252152
9-piperidin-4-yl-3-(9-piperidin-4-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326888
9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326548
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326895
10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
CID 155621713
3-[3-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)cyclohexyl]-9-(3,5-dicyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 159703470
9-cyclohexyl-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-cyclohexyl-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;3,6-dicyclohexyl-9-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-[3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 165043513
1-[4-[4-[6-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[2,3-b]indol-9-yl]cyclohexyl]cyclohexyl]-2,2,2-trifluoroethanone
CID 140888840

Frequently Asked Questions

What is the IUPAC name of [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone?
The IUPAC name of [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone (CID 140888978) is [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone.
What is the SMILES notation for [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone?
The canonical SMILES for [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone is O=C(C1CCC(C2CCC(C3CCC4SC5CC6C7CCCCC7N(C7CCCCC7)C6CC5C4C3)CC2)CC1)C1CCC(C2CCNNC2)CC1.
What is the InChIKey of [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone?
The InChIKey is SNRPYEUVZBNYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N3OS/c51-47(35-20-16-33(17-21-35)37-24-25-48-49-29-37)34-18-14-31(15-19-34)30-10-12-32(13-11-30)36-22-23-45-41(26-36)42-27-44-40(28-46(42)52-45)39-8-4-5-9-43(39)50(44)38-6-2-1-3-7-38/h30-46,48-49H,1-29H2.
What are the key properties of [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone?
[4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone has a molecular weight of 732.22 g/mol, XLogP of 10.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(20-cyclohexyl-10-thia-20-azapentacyclo[11.7.0.03,11.04,9.014,19]icosan-6-yl)cyclohexyl]cyclohexyl]-[4-(diazinan-4-yl)cyclohexyl]methanone is sourced from PubChem (CID 140888978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).