(11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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

C39H48N6O4S — CID 163244267

About (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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 163244267) has the molecular formula C39H48N6O4S and a molecular weight of 696.92 g/mol. Its IUPAC name is (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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: 163244267
• Molecular Formula: C39H48N6O4S
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.35
• IUPAC Name: (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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(Cc1cccc(N(C)C(C)(C)C3CC3)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C39H48N6O4S/c1-25-12-9-13-26(2)35(25)32-21-34-42-37(41-32)43-50(47,48)31-16-10-14-27(20-31)36(46)45(30(24-49-34)22-38(3,4)5)23-29-15-11-17-33(40-29)44(8)39(6,7)28-18-19-28/h9-17,20-21,28,30H,18-19,22-24H2,1-8H3,(H,41,42,43)/t30-/m1/s1
• InChIKey: JATILSVNPQTLJG-SSEXGKCCSA-N
• XLogP: 7.42
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.92
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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 163244267) is (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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(Cc1cccc(N(C)C(C)(C)C3CC3)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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 JATILSVNPQTLJG-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H48N6O4S/c1-25-12-9-13-26(2)35(25)32-21-34-42-37(41-32)43-50(47,48)31-16-10-14-27(20-31)36(46)45(30(24-49-34)22-38(3,4)5)23-29-15-11-17-33(40-29)44(8)39(6,7)28-18-19-28/h9-17,20-21,28,30H,18-19,22-24H2,1-8H3,(H,41,42,43)/t30-/m1/s1.

What are the key properties of (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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 696.92 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[6-[2-cyclopropylpropan-2-yl(methyl)amino]-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 163244267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).