tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

C30H42N6O7S — CID 164545632

About tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (PubChem CID 164545632) has the molecular formula C30H42N6O7S and a molecular weight of 630.77 g/mol. Its IUPAC name is tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
• PubChem CID: 164545632
• Molecular Formula: C30H42N6O7S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.28
• IUPAC Name: tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
• SMILES: Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(N3CCS(=O)(=O)CC3)ncnc1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42N6O7S/c1-19-24-23(16-22(33-19)20-8-10-35(11-9-20)27(37)42-29(2,3)4)36(28(38)43-30(5,6)7)26-21(17-41-24)25(31-18-32-26)34-12-14-44(39,40)15-13-34/h16,18,20H,8-15,17H2,1-7H3
• InChIKey: GZWXDIJNAVGHTL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 144.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?

The IUPAC name of tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (CID 164545632) is tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.

What is the SMILES notation for tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?

The canonical SMILES for tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(N3CCS(=O)(=O)CC3)ncnc1N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?

The InChIKey is GZWXDIJNAVGHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O7S/c1-19-24-23(16-22(33-19)20-8-10-35(11-9-20)27(37)42-29(2,3)4)36(28(38)43-30(5,6)7)26-21(17-41-24)25(31-18-32-26)34-12-14-44(39,40)15-13-34/h16,18,20H,8-15,17H2,1-7H3.

What are the key properties of tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?

tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is sourced from PubChem (CID 164545632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).