[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol

C95H127Cl2N13O16S6 — CID 158292838

IUPAC[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol
SMILESCC1CCC(O)CC1.CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N)CC4)c3c21.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CO)CC4)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C20H27N3O3S.C19H24N2O3S.C18H23N3O3S.C18H25N3O2S.C12H11ClN2O2S.C7H14O.CH3ClO2S/c1-4-25-20(24)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)26-13-7-5-12(6-8-13)23(2)3;1-3-23-19(22)13-8-9-14-15(13)16-17(20-10-21-18(16)25-14)24-12-6-4-11(2)5-7-12;1-2-23-18(22)12-7-8-13-14(12)15-16(20-9-21-17(15)25-13)24-11-5-3-10(19)4-6-11;1-21(2)12-4-6-13(7-5-12)23-17-16-15-11(9-22)3-8-14(15)24-18(16)20-10-19-17;1-2-17-12(16)6-3-4-7-8(6)9-10(13)14-5-15-11(9)18-7;1-6-2-4-7(8)5-3-6;1-5(2,3)4/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3;9-12H,2-8,19H2,1H3;10-13,22H,3-9H2,1-2H3;5-6H,2-4H2,1H3;6-8H,2-5H2,1H3;1H3
InChIKeyGLOIFTFYSKPKHX-UHFFFAOYSA-N
MW1970.44 g/mol
LogP18.36
Rot. Bonds19

About [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol

[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol (PubChem CID 158292838) has the molecular formula C95H127Cl2N13O16S6 and a molecular weight of 1970.44 g/mol. Its IUPAC name is [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol
PubChem CID158292838
Molecular FormulaC95H127Cl2N13O16S6
Molecular Weight1970.44 g/mol
Exact Mass1967.72
IUPAC Name[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol
SMILESCC1CCC(O)CC1.CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N)CC4)c3c21.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CO)CC4)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C20H27N3O3S.C19H24N2O3S.C18H23N3O3S.C18H25N3O2S.C12H11ClN2O2S.C7H14O.CH3ClO2S/c1-4-25-20(24)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)26-13-7-5-12(6-8-13)23(2)3;1-3-23-19(22)13-8-9-14-15(13)16-17(20-10-21-18(16)25-14)24-12-6-4-11(2)5-7-12;1-2-23-18(22)12-7-8-13-14(12)15-16(20-9-21-17(15)25-13)24-11-5-3-10(19)4-6-11;1-21(2)12-4-6-13(7-5-12)23-17-16-15-11(9-22)3-8-14(15)24-18(16)20-10-19-17;1-2-17-12(16)6-3-4-7-8(6)9-10(13)14-5-15-11(9)18-7;1-6-2-4-7(8)5-3-6;1-5(2,3)4/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3;9-12H,2-8,19H2,1H3;10-13,22H,3-9H2,1-2H3;5-6H,2-4H2,1H3;6-8H,2-5H2,1H3;1H3
InChIKeyGLOIFTFYSKPKHX-UHFFFAOYSA-N
XLogP18.36
TPSA378.12 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001970.44
LogP ≤ 518.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol?
The IUPAC name of [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol (CID 158292838) is [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol.
What is the SMILES notation for [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol?
The canonical SMILES for [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol is CC1CCC(O)CC1.CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(OC4CCC(N)CC4)c3c21.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(CO)CC4)CC1.CS(=O)(=O)Cl.
What is the InChIKey of [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol?
The InChIKey is GLOIFTFYSKPKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.C19H24N2O3S.C18H23N3O3S.C18H25N3O2S.C12H11ClN2O2S.C7H14O.CH3ClO2S/c1-4-25-20(24)14-9-10-15-16(14)17-18(21-11-22-19(17)27-15)26-13-7-5-12(6-8-13)23(2)3;1-3-23-19(22)13-8-9-14-15(13)16-17(20-10-21-18(16)25-14)24-12-6-4-11(2)5-7-12;1-2-23-18(22)12-7-8-13-14(12)15-16(20-9-21-17(15)25-13)24-11-5-3-10(19)4-6-11;1-21(2)12-4-6-13(7-5-12)23-17-16-15-11(9-22)3-8-14(15)24-18(16)20-10-19-17;1-2-17-12(16)6-3-4-7-8(6)9-10(13)14-5-15-11(9)18-7;1-6-2-4-7(8)5-3-6;1-5(2,3)4/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3;9-12H,2-8,19H2,1H3;10-13,22H,3-9H2,1-2H3;5-6H,2-4H2,1H3;6-8H,2-5H2,1H3;1H3.
What are the key properties of [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol?
[12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol has a molecular weight of 1970.44 g/mol, XLogP of 18.36, 19 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol;ethyl 12-(4-aminocyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;methanesulfonyl chloride;4-methylcyclohexan-1-ol is sourced from PubChem (CID 158292838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).