(11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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

C37H43N7O4S — CID 171464598

About (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 171464598) has the molecular formula C37H43N7O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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: 171464598
• Molecular Formula: C37H43N7O4S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.31
• IUPAC Name: (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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(Cc1ncc(N3CCC(C)(C)CC3)cn1)[C@H](CC1CC1)CO2
• InChI: InChI=1S/C37H43N7O4S/c1-24-7-5-8-25(2)34(24)31-19-33-41-36(40-31)42-49(46,47)30-10-6-9-27(18-30)35(45)44(28(23-48-33)17-26-11-12-26)22-32-38-20-29(21-39-32)43-15-13-37(3,4)14-16-43/h5-10,18-21,26,28H,11-17,22-23H2,1-4H3,(H,40,41,42)/t28-/m1/s1
• InChIKey: KDWAMLJKKDVRIX-MUUNZHRXSA-N
• XLogP: 6.18
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 171464598) is (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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(N3CCC(C)(C)CC3)cn1)[C@H](CC1CC1)CO2.

What is the InChIKey of (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 KDWAMLJKKDVRIX-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H43N7O4S/c1-24-7-5-8-25(2)34(24)31-19-33-41-36(40-31)42-49(46,47)30-10-6-9-27(18-30)35(45)44(28(23-48-33)17-26-11-12-26)22-32-38-20-29(21-39-32)43-15-13-37(3,4)14-16-43/h5-10,18-21,26,28H,11-17,22-23H2,1-4H3,(H,40,41,42)/t28-/m1/s1.

What are the key properties of (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 681.86 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 171464598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).