N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine

C52H83NO2S — CID 164984947

IUPACN-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine
SMILESC1CCC2C(C1)CCCC2C1CCC(N(C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5OC34)CC2)C2CCC3C(C2)OC2CCCCC23)CC1
InChIInChI=1S/C52H83NO2S/c1-2-11-38-32(9-1)10-7-14-39(38)33-19-23-35(24-20-33)53(37-27-28-42-41-12-3-5-17-46(41)54-47(42)31-37)36-25-21-34(22-26-36)40-15-8-16-43-44-29-30-49-50(52(44)55-51(40)43)45-13-4-6-18-48(45)56-49/h32-52H,1-31H2
InChIKeyRBLUNOJPZLHCBE-UHFFFAOYSA-N
MW786.31 g/mol
LogP13.02
Rot. Bonds5

About N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine (PubChem CID 164984947) has the molecular formula C52H83NO2S and a molecular weight of 786.31 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine.

Molecular Properties

Compound NameN-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine
PubChem CID164984947
Molecular FormulaC52H83NO2S
Molecular Weight786.31 g/mol
Exact Mass785.61
IUPAC NameN-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine
SMILESC1CCC2C(C1)CCCC2C1CCC(N(C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5OC34)CC2)C2CCC3C(C2)OC2CCCCC23)CC1
InChIInChI=1S/C52H83NO2S/c1-2-11-38-32(9-1)10-7-14-39(38)33-19-23-35(24-20-33)53(37-27-28-42-41-12-3-5-17-46(41)54-47(42)31-37)36-25-21-34(22-26-36)40-15-8-16-43-44-29-30-49-50(52(44)55-51(40)43)45-13-4-6-18-48(45)56-49/h32-52H,1-31H2
InChIKeyRBLUNOJPZLHCBE-UHFFFAOYSA-N
XLogP13.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.31
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine with MolForge

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Related Compounds

N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-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-3-amine
CID 165042610
N-(9,9-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)-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-3-amine
CID 164984190
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
CID 164987274
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N,N-bis(4-cyclohexylcyclohexyl)-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 164986984
N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[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-2-amine
CID 165053116
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-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
CID 164986063
N-(4-cyclohexylcyclohexyl)-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-dodecahydrodibenzothiophen-1-amine
CID 164958064
N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[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-2-amine
CID 165016978
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine
CID 165020562
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-20-oxa-9-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-4-yl)-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-20-oxa-9-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-2-yl)-N-(4-cyclohexylcyclohexyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;15-tert-butyl-N-(4-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-(4-cyclohexylcyclohexyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164961715
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-(15-cyclohexyl-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 164954578

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine?
The IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine (CID 164984947) is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine.
What is the SMILES notation for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine?
The canonical SMILES for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine is C1CCC2C(C1)CCCC2C1CCC(N(C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5OC34)CC2)C2CCC3C(C2)OC2CCCCC23)CC1.
What is the InChIKey of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine?
The InChIKey is RBLUNOJPZLHCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83NO2S/c1-2-11-38-32(9-1)10-7-14-39(38)33-19-23-35(24-20-33)53(37-27-28-42-41-12-3-5-17-46(41)54-47(42)31-37)36-25-21-34(22-26-36)40-15-8-16-43-44-29-30-49-50(52(44)55-51(40)43)45-13-4-6-18-48(45)56-49/h32-52H,1-31H2.
What are the key properties of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine?
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine has a molecular weight of 786.31 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)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-3-amine is sourced from PubChem (CID 164984947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).