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

C48H75NO3S — CID 165042610

IUPACN-(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
SMILESC1CCC2C(C1)OC1CC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCC4C(C3)OC3CCCCC34)CCC12
InChIInChI=1S/C48H75NO3S/c1-4-13-40-33(8-1)35-22-20-30(26-42(35)50-40)49(31-21-23-36-34-9-2-5-14-41(34)51-43(36)27-31)29-18-16-28(17-19-29)32-11-7-12-37-38-24-25-45-46(48(38)52-47(32)37)39-10-3-6-15-44(39)53-45/h28-48H,1-27H2
InChIKeyRNCMRYQNYOKVRN-UHFFFAOYSA-N
MW746.20 g/mol
LogP10.98
Rot. Bonds4

About 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

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 (PubChem CID 165042610) has the molecular formula C48H75NO3S and a molecular weight of 746.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID165042610
Molecular FormulaC48H75NO3S
Molecular Weight746.20 g/mol
Exact Mass745.55
IUPAC NameN-(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
SMILESC1CCC2C(C1)OC1CC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCC4C(C3)OC3CCCCC34)CCC12
InChIInChI=1S/C48H75NO3S/c1-4-13-40-33(8-1)35-22-20-30(26-42(35)50-40)49(31-21-23-36-34-9-2-5-14-41(34)51-43(36)27-31)29-18-16-28(17-19-29)32-11-7-12-37-38-24-25-45-46(48(38)52-47(32)37)39-10-3-6-15-44(39)53-45/h28-48H,1-27H2
InChIKeyRNCMRYQNYOKVRN-UHFFFAOYSA-N
XLogP10.98
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.20
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC2C(C1)OC1CC(N(C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)C3CCC4C(C3)OC3CCCCC34)CCC12.
What is the InChIKey of 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?
The InChIKey is RNCMRYQNYOKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75NO3S/c1-4-13-40-33(8-1)35-22-20-30(26-42(35)50-40)49(31-21-23-36-34-9-2-5-14-41(34)51-43(36)27-31)29-18-16-28(17-19-29)32-11-7-12-37-38-24-25-45-46(48(38)52-47(32)37)39-10-3-6-15-44(39)53-45/h28-48H,1-27H2.
What are the key properties of 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?
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 has a molecular weight of 746.20 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-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 is sourced from PubChem (CID 165042610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).