(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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

C37H44N6O3S — CID 163244553

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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 163244553) has the molecular formula C37H44N6O3S and a molecular weight of 652.87 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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: 163244553
• Molecular Formula: C37H44N6O3S
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N(CCc1cccc(N3CCOCC3)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C37H44N6O3S/c1-25-9-6-10-26(2)34(25)31-22-33-40-36(39-31)41-47-30-13-7-11-27(21-30)35(44)43(29(24-46-33)23-37(3,4)5)16-15-28-12-8-14-32(38-28)42-17-19-45-20-18-42/h6-14,21-22,29H,15-20,23-24H2,1-5H3,(H,39,40,41)/t29-/m1/s1
• InChIKey: NULYPJMDGMMHTK-GDLZYMKVSA-N
• XLogP: 6.99
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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 163244553) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(=O)N(CCc1cccc(N3CCOCC3)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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 NULYPJMDGMMHTK-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H44N6O3S/c1-25-9-6-10-26(2)34(25)31-22-33-40-36(39-31)41-47-30-13-7-11-27(21-30)35(44)43(29(24-46-33)23-37(3,4)5)16-15-28-12-8-14-32(38-28)42-17-19-45-20-18-42/h6-14,21-22,29H,15-20,23-24H2,1-5H3,(H,39,40,41)/t29-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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 652.87 g/mol, XLogP of 6.99, 6 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)-11-(2,2-dimethylpropyl)-12-[2-(6-morpholin-4-yl-2-pyridinyl)ethyl]-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 163244553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).