(11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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

C38H47N7O4S — CID 171464465

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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(Cc1ncc(N3C[C@H](C)C[C@@H](C)C3)cn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C38H47N7O4S/c1-24-14-25(2)21-44(20-24)30-18-39-33(40-19-30)22-45-29(17-38(5,6)7)23-49-34-16-32(35-26(3)10-8-11-27(35)4)41-37(42-34)43-50(47,48)31-13-9-12-28(15-31)36(45)46/h8-13,15-16,18-19,24-25,29H,14,17,20-23H2,1-7H3,(H,41,42,43)/t24-,25-,29-/m1/s1
InChIKeyUAFYHURGZNOREH-ITLAICGJSA-N
MW697.91 g/mol
LogP6.67
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 171464465) has the molecular formula C38H47N7O4S and a molecular weight of 697.91 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 CID171464465
Molecular FormulaC38H47N7O4S
Molecular Weight697.91 g/mol
Exact Mass697.34
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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(Cc1ncc(N3C[C@H](C)C[C@@H](C)C3)cn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C38H47N7O4S/c1-24-14-25(2)21-44(20-24)30-18-39-33(40-19-30)22-45-29(17-38(5,6)7)23-49-34-16-32(35-26(3)10-8-11-27(35)4)41-37(42-34)43-50(47,48)31-13-9-12-28(15-31)36(45)46/h8-13,15-16,18-19,24-25,29H,14,17,20-23H2,1-7H3,(H,41,42,43)/t24-,25-,29-/m1/s1
InChIKeyUAFYHURGZNOREH-ITLAICGJSA-N
XLogP6.67
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 171464465) is (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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(Cc1ncc(N3C[C@H](C)C[C@@H](C)C3)cn1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 UAFYHURGZNOREH-ITLAICGJSA-N. The full InChI is InChI=1S/C38H47N7O4S/c1-24-14-25(2)21-44(20-24)30-18-39-33(40-19-30)22-45-29(17-38(5,6)7)23-49-34-16-32(35-26(3)10-8-11-27(35)4)41-37(42-34)43-50(47,48)31-13-9-12-28(15-31)36(45)46/h8-13,15-16,18-19,24-25,29H,14,17,20-23H2,1-7H3,(H,41,42,43)/t24-,25-,29-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 697.91 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-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 171464465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).