(11R)-12-[(5-cyclohexyl-2-pyridinyl)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
C38H45N5O4S — CID 163244625
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(11R)-12-[(5-cyclohexyl-2-pyridinyl)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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(C3CCCCC3)cn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C38H45N5O4S/c1-25-11-9-12-26(2)35(25)33-20-34-41-37(40-33)42-48(45,46)32-16-10-15-28(19-32)36(44)43(31(24-47-34)21-38(3,4)5)23-30-18-17-29(22-39-30)27-13-7-6-8-14-27/h9-12,15-20,22,27,31H,6-8,13-14,21,23-24H2,1-5H3,(H,40,41,42)/t31-/m1/s1
InChIKeyTTWUWEJCBGACKF-WJOKGBTCSA-N
MW667.88 g/mol
LogP7.84
Rot. Bonds5
About (11R)-12-[(5-cyclohexyl-2-pyridinyl)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-[(5-cyclohexyl-2-pyridinyl)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 163244625) has the molecular formula C38H45N5O4S and a molecular weight of 667.88 g/mol. Its IUPAC name is (11R)-12-[(5-cyclohexyl-2-pyridinyl)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-[(5-cyclohexyl-2-pyridinyl)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 | 163244625 |
| Molecular Formula | C38H45N5O4S |
| Molecular Weight | 667.88 g/mol |
| Exact Mass | 667.32 |
| IUPAC Name | (11R)-12-[(5-cyclohexyl-2-pyridinyl)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(Cc1ccc(C3CCCCC3)cn1)[C@H](CC(C)(C)C)CO2 |
| InChI | InChI=1S/C38H45N5O4S/c1-25-11-9-12-26(2)35(25)33-20-34-41-37(40-33)42-48(45,46)32-16-10-15-28(19-32)36(44)43(31(24-47-34)21-38(3,4)5)23-30-18-17-29(22-39-30)27-13-7-6-8-14-27/h9-12,15-20,22,27,31H,6-8,13-14,21,23-24H2,1-5H3,(H,40,41,42)/t31-/m1/s1 |
| InChIKey | TTWUWEJCBGACKF-WJOKGBTCSA-N |
| XLogP | 7.84 |
| TPSA | 114.38 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 667.88 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (11R)-12-[(5-cyclohexyl-2-pyridinyl)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-[(5-cyclohexyl-2-pyridinyl)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 163244625) is (11R)-12-[(5-cyclohexyl-2-pyridinyl)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-[(5-cyclohexyl-2-pyridinyl)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-[(5-cyclohexyl-2-pyridinyl)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(Cc1ccc(C3CCCCC3)cn1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[(5-cyclohexyl-2-pyridinyl)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 TTWUWEJCBGACKF-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H45N5O4S/c1-25-11-9-12-26(2)35(25)33-20-34-41-37(40-33)42-48(45,46)32-16-10-15-28(19-32)36(44)43(31(24-47-34)21-38(3,4)5)23-30-18-17-29(22-39-30)27-13-7-6-8-14-27/h9-12,15-20,22,27,31H,6-8,13-14,21,23-24H2,1-5H3,(H,40,41,42)/t31-/m1/s1.
What are the key properties of (11R)-12-[(5-cyclohexyl-2-pyridinyl)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-[(5-cyclohexyl-2-pyridinyl)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 667.88 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[(5-cyclohexyl-2-pyridinyl)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 163244625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163244625 — identifiers, structure, computed properties (public domain)
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