(11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C41H53N7O3S — CID 167016700

About (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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 167016700) has the molecular formula C41H53N7O3S and a molecular weight of 723.99 g/mol. Its IUPAC name is (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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: 167016700
• Molecular Formula: C41H53N7O3S
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.39
• IUPAC Name: (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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(COC(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncc(N3CCC(C)(C)C3)cn1)C(=O)c1cccc(c1)SN2
• InChI: InChI=1S/C41H53N7O3S/c1-26(2)50-23-30-14-10-12-27(3)35(30)36-28(4)37-45-39(44-36)46-52-33-15-11-13-29(18-33)38(49)48(31(24-51-37)19-40(5,6)7)22-34-42-20-32(21-43-34)47-17-16-41(8,9)25-47/h10-15,18,20-21,26,31H,16-17,19,22-25H2,1-9H3,(H,44,45,46)/t31-/m1/s1
• InChIKey: INZXTHNCTPXCTK-WJOKGBTCSA-N
• XLogP: 8.67
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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 167016700) is (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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(COC(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncc(N3CCC(C)(C)C3)cn1)C(=O)c1cccc(c1)SN2.

What is the InChIKey of (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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 INZXTHNCTPXCTK-WJOKGBTCSA-N. The full InChI is InChI=1S/C41H53N7O3S/c1-26(2)50-23-30-14-10-12-27(3)35(30)36-28(4)37-45-39(44-36)46-52-33-15-11-13-29(18-33)38(49)48(31(24-51-37)19-40(5,6)7)22-34-42-20-32(21-43-34)47-17-16-41(8,9)25-47/h10-15,18,20-21,26,31H,16-17,19,22-25H2,1-9H3,(H,44,45,46)/t31-/m1/s1.

What are the key properties of (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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 723.99 g/mol, XLogP of 8.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(2,2-dimethylpropyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]-9-oxa-2-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 167016700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).