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

C48H77NO2S — CID 165026793

IUPACN-(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
SMILESC1CCC(C2CCCC(C3CCC(N(C4CCCC5C6CCC7OC8CCCCC8C7C6SC54)C4CCCC5OC6CCCCC6C54)CC3)C2)CC1
InChIInChI=1S/C48H77NO2S/c1-2-11-30(12-3-1)32-13-8-14-33(29-32)31-23-25-34(26-24-31)49(39-18-10-22-43-45(39)37-15-4-6-20-41(37)50-43)40-19-9-17-35-36-27-28-44-46(48(36)52-47(35)40)38-16-5-7-21-42(38)51-44/h30-48H,1-29H2
InChIKeyCWKBFOYVRBKJRY-UHFFFAOYSA-N
MW732.22 g/mol
LogP12.00
Rot. Bonds5

About 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

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 (PubChem CID 165026793) has the molecular formula C48H77NO2S and a molecular weight of 732.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID165026793
Molecular FormulaC48H77NO2S
Molecular Weight732.22 g/mol
Exact Mass731.57
IUPAC NameN-(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
SMILESC1CCC(C2CCCC(C3CCC(N(C4CCCC5C6CCC7OC8CCCCC8C7C6SC54)C4CCCC5OC6CCCCC6C54)CC3)C2)CC1
InChIInChI=1S/C48H77NO2S/c1-2-11-30(12-3-1)32-13-8-14-33(29-32)31-23-25-34(26-24-31)49(39-18-10-22-43-45(39)37-15-4-6-20-41(37)50-43)40-19-9-17-35-36-27-28-44-46(48(36)52-47(35)40)38-16-5-7-21-42(38)51-44/h30-48H,1-29H2
InChIKeyCWKBFOYVRBKJRY-UHFFFAOYSA-N
XLogP12.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.22
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-3-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-dicyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165055213
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-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine
CID 165057115
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 165080182
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-15-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosan-22-amine;N-(4-cyclohexylcyclohexyl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosan-5-amine
CID 165067752
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
N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-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-dodecahydrodibenzofuran-1-amine
CID 164984948
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-(17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(6-cyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;6-cyclohexyl-N-(4-cyclohexylcyclohexyl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-amine;N-(4-cyclohexylcyclohexyl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydronaphtho[1,2-b][1]benzofuran-7-amine
CID 164981956
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(C2CCCC(C3CCC(N(C4CCCC5C6CCC7OC8CCCCC8C7C6SC54)C4CCCC5OC6CCCCC6C54)CC3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is CWKBFOYVRBKJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77NO2S/c1-2-11-30(12-3-1)32-13-8-14-33(29-32)31-23-25-34(26-24-31)49(39-18-10-22-43-45(39)37-15-4-6-20-41(37)50-43)40-19-9-17-35-36-27-28-44-46(48(36)52-47(35)40)38-16-5-7-21-42(38)51-44/h30-48H,1-29H2.
What are the key properties of 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?
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 has a molecular weight of 732.22 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165026793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).