9-[3-(9-oxa-20-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

C36H57NOS — CID 165102024

IUPAC9-[3-(9-oxa-20-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
SMILESC1CCC2C(C1)OC1CCC3C4CCCC(C5CCCC(N6C7CCCCC7C7CCCCC76)C5)C4SC3C12
InChIInChI=1S/C36H57NOS/c1-4-16-30-25(11-1)26-12-2-5-17-31(26)37(30)23-10-7-9-22(21-23)24-14-8-15-27-28-19-20-33-34(36(28)39-35(24)27)29-13-3-6-18-32(29)38-33/h22-36H,1-21H2
InChIKeyCTQJZYBKLPDQJY-UHFFFAOYSA-N
MW551.93 g/mol
LogP8.86
Rot. Bonds2

About 9-[3-(9-oxa-20-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-(9-oxa-20-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 (PubChem CID 165102024) has the molecular formula C36H57NOS and a molecular weight of 551.93 g/mol. Its IUPAC name is 9-[3-(9-oxa-20-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.

Molecular Properties

Compound Name9-[3-(9-oxa-20-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
PubChem CID165102024
Molecular FormulaC36H57NOS
Molecular Weight551.93 g/mol
Exact Mass551.42
IUPAC Name9-[3-(9-oxa-20-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
SMILESC1CCC2C(C1)OC1CCC3C4CCCC(C5CCCC(N6C7CCCCC7C7CCCCC76)C5)C4SC3C12
InChIInChI=1S/C36H57NOS/c1-4-16-30-25(11-1)26-12-2-5-17-31(26)37(30)23-10-7-9-22(21-23)24-14-8-15-27-28-19-20-33-34(36(28)39-35(24)27)29-13-3-6-18-32(29)38-33/h22-36H,1-21H2
InChIKeyCTQJZYBKLPDQJY-UHFFFAOYSA-N
XLogP8.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[3-(9-oxa-20-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 with MolForge

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Related Compounds

9-cyclohexyl-2-(9-oxa-20-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
CID 165102023
10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
CID 165024480
N,9,9-tricyclohexyl-N-[3-(9-oxa-20-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-dodecahydrofluoren-2-amine
CID 165050218
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-amine
CID 165085568
N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165006459
N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine
CID 165021806
N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164965456
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165026793
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl]-9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326637
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-amine
CID 165007976
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
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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(9-oxa-20-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?
The IUPAC name of 9-[3-(9-oxa-20-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 165102024) is 9-[3-(9-oxa-20-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.
What is the SMILES notation for 9-[3-(9-oxa-20-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?
The canonical SMILES for 9-[3-(9-oxa-20-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 is C1CCC2C(C1)OC1CCC3C4CCCC(C5CCCC(N6C7CCCCC7C7CCCCC76)C5)C4SC3C12.
What is the InChIKey of 9-[3-(9-oxa-20-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?
The InChIKey is CTQJZYBKLPDQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NOS/c1-4-16-30-25(11-1)26-12-2-5-17-31(26)37(30)23-10-7-9-22(21-23)24-14-8-15-27-28-19-20-33-34(36(28)39-35(24)27)29-13-3-6-18-32(29)38-33/h22-36H,1-21H2.
What are the key properties of 9-[3-(9-oxa-20-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-(9-oxa-20-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 has a molecular weight of 551.93 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(9-oxa-20-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 is sourced from PubChem (CID 165102024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).