(11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C36H47N5O4S — CID 171464430

About (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 171464430) has the molecular formula C36H47N5O4S and a molecular weight of 645.87 g/mol. Its IUPAC name is (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 171464430
• Molecular Formula: C36H47N5O4S
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.33
• IUPAC Name: (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC1(N(C)C)CC3(CCC3)C1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H47N5O4S/c1-24-11-8-12-25(2)31(24)29-18-30-38-33(37-29)39-46(43,44)28-14-9-13-26(17-28)32(42)41(27(20-45-30)19-34(3,4)5)23-36(40(6)7)21-35(22-36)15-10-16-35/h8-9,11-14,17-18,27H,10,15-16,19-23H2,1-7H3,(H,37,38,39)/t27-/m1/s1
• InChIKey: ADHHHYXABZXAEY-HHHXNRCGSA-N
• XLogP: 6.47
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 171464430) is (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC1(N(C)C)CC3(CCC3)C1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is ADHHHYXABZXAEY-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H47N5O4S/c1-24-11-8-12-25(2)31(24)29-18-30-38-33(37-29)39-46(43,44)28-14-9-13-26(17-28)32(42)41(27(20-45-30)19-34(3,4)5)23-36(40(6)7)21-35(22-36)15-10-16-35/h8-9,11-14,17-18,27H,10,15-16,19-23H2,1-7H3,(H,37,38,39)/t27-/m1/s1.

What are the key properties of (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 645.87 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 171464430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).