lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane

C100H147AlClLiN12O20S4 — CID 158617079

About lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane

lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane (PubChem CID 158617079) has the molecular formula C100H147AlClLiN12O20S4 and a molecular weight of 2034.98 g/mol. Its IUPAC name is lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane.

Molecular Properties

• Compound Name: lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane
• PubChem CID: 158617079
• Molecular Formula: C100H147AlClLiN12O20S4
• Molecular Weight: 2034.98 g/mol
• Exact Mass: 2032.94
• IUPAC Name: lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane
• SMILES: C1CCOC1.CC(C)(C)OC(=O)NC1CCC(O)CC1.CCOC(=O)CC1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)CC1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CCOC(=O)CC1CCc2sc3ncnc(OC4CCC(NC(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CCO)CC4)CC1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C25H35N3O5S.C24H33N3O5S.C23H33N3O4S.C13H13ClN2O2S.C11H21NO3.C4H8O.Al.Li.4H/c1-6-31-19(29)13-15-7-12-18-20(15)21-22(26-14-27-23(21)34-18)32-17-10-8-16(9-11-17)28(5)24(30)33-25(2,3)4;1-5-30-18(28)12-14-6-11-17-19(14)20-21(25-13-26-22(20)33-17)31-16-9-7-15(8-10-16)27-23(29)32-24(2,3)4;1-23(2,3)30-22(28)26(4)15-6-8-16(9-7-15)29-20-19-18-14(11-12-27)5-10-17(18)31-21(19)25-13-24-20;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-2-4-5-3-1;;;;;;/h14-17H,6-13H2,1-5H3;13-16H,5-12H2,1-4H3,(H,27,29);13-16,27H,5-12H2,1-4H3;6-7H,2-5H2,1H3;8-9,13H,4-7H2,1-3H3,(H,12,14);1-4H2;;;;;;/q;;;;;;;+1;;;;-1
• InChIKey: CCCAFFJXJIQKNL-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 395.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.98
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane?

The IUPAC name of lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane (CID 158617079) is lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane.

What is the SMILES notation for lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane?

The canonical SMILES for lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane is C1CCOC1.CC(C)(C)OC(=O)NC1CCC(O)CC1.CCOC(=O)CC1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)CC1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CCOC(=O)CC1CCc2sc3ncnc(OC4CCC(NC(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CCO)CC4)CC1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane?

The InChIKey is CCCAFFJXJIQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S.C24H33N3O5S.C23H33N3O4S.C13H13ClN2O2S.C11H21NO3.C4H8O.Al.Li.4H/c1-6-31-19(29)13-15-7-12-18-20(15)21-22(26-14-27-23(21)34-18)32-17-10-8-16(9-11-17)28(5)24(30)33-25(2,3)4;1-5-30-18(28)12-14-6-11-17-19(14)20-21(25-13-26-22(20)33-17)31-16-9-7-15(8-10-16)27-23(29)32-24(2,3)4;1-23(2,3)30-22(28)26(4)15-6-8-16(9-7-15)29-20-19-18-14(11-12-27)5-10-17(18)31-21(19)25-13-24-20;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-2-4-5-3-1;;;;;;/h14-17H,6-13H2,1-5H3;13-16H,5-12H2,1-4H3,(H,27,29);13-16,27H,5-12H2,1-4H3;6-7H,2-5H2,1H3;8-9,13H,4-7H2,1-3H3,(H,12,14);1-4H2;;;;;;/q;;;;;;;+1;;;;-1.

What are the key properties of lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane?

lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane has a molecular weight of 2034.98 g/mol, XLogP of 16.65, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl N-[4-[[3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;ethyl 2-[12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate;hydride;oxolane is sourced from PubChem (CID 158617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).