2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane

C66H94N12O9S3 — CID 159371972

About 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane

2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane (PubChem CID 159371972) has the molecular formula C66H94N12O9S3 and a molecular weight of 1295.75 g/mol. Its IUPAC name is 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane.

Molecular Properties

• Compound Name: 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane
• PubChem CID: 159371972
• Molecular Formula: C66H94N12O9S3
• Molecular Weight: 1295.75 g/mol
• Exact Mass: 1294.64
• IUPAC Name: 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane
• SMILES: C.C.CC1(N)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.[C-]#[N+]C[C@H]1CCc2sc3ncnc(OC4CCC(C)(NC(=O)OC(C)(C)C)CC4)c3c21
• InChI: InChI=1S/C23H32N4O4S.C23H30N4O3S.C18H24N4O2S.2CH4/c1-22(2,3)31-21(29)27-23(4)9-7-14(8-10-23)30-19-18-17-13(11-16(24)28)5-6-15(17)32-20(18)26-12-25-19;1-22(2,3)30-21(28)27-23(4)10-8-15(9-11-23)29-19-18-17-14(12-24-5)6-7-16(17)31-20(18)26-13-25-19;1-18(20)6-4-11(5-7-18)24-16-15-14-10(8-13(19)23)2-3-12(14)25-17(15)22-9-21-16;;/h12-14H,5-11H2,1-4H3,(H2,24,28)(H,27,29);13-15H,6-12H2,1-4H3,(H,27,28);9-11H,2-8,20H2,1H3,(H2,19,23);2*1H4/t13-,14?,23?;14-,15?,23?;10-,11?,18?;;/m111../s1
• InChIKey: LJVYSCXMMSFPTB-VCDBSPDQSA-N
• XLogP: 13.35
• TPSA: 298.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.75
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane?

The IUPAC name of 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane (CID 159371972) is 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane.

What is the SMILES notation for 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane?

The canonical SMILES for 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane is C.C.CC1(N)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.[C-]#[N+]C[C@H]1CCc2sc3ncnc(OC4CCC(C)(NC(=O)OC(C)(C)C)CC4)c3c21.

What is the InChIKey of 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane?

The InChIKey is LJVYSCXMMSFPTB-VCDBSPDQSA-N. The full InChI is InChI=1S/C23H32N4O4S.C23H30N4O3S.C18H24N4O2S.2CH4/c1-22(2,3)31-21(29)27-23(4)9-7-14(8-10-23)30-19-18-17-13(11-16(24)28)5-6-15(17)32-20(18)26-12-25-19;1-22(2,3)30-21(28)27-23(4)10-8-15(9-11-23)29-19-18-17-14(12-24-5)6-7-16(17)31-20(18)26-13-25-19;1-18(20)6-4-11(5-7-18)24-16-15-14-10(8-13(19)23)2-3-12(14)25-17(15)22-9-21-16;;/h12-14H,5-11H2,1-4H3,(H2,24,28)(H,27,29);13-15H,6-12H2,1-4H3,(H,27,28);9-11H,2-8,20H2,1H3,(H2,19,23);2*1H4/t13-,14?,23?;14-,15?,23?;10-,11?,18?;;/m111../s1.

What are the key properties of 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane?

2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane has a molecular weight of 1295.75 g/mol, XLogP of 13.35, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane is sourced from PubChem (CID 159371972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).