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

C35H39N7O2S — CID 171465001

About (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 171465001) has the molecular formula C35H39N7O2S and a molecular weight of 621.81 g/mol. Its IUPAC name is (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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: 171465001
• Molecular Formula: C35H39N7O2S
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.29
• IUPAC Name: (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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(Cc1ncc(N3CC(C)(C)C3)cn1)[C@H](CC1CC1)CO2
• InChI: InChI=1S/C35H39N7O2S/c1-22-7-5-8-23(2)32(22)29-15-31-39-34(38-29)40-45-28-10-6-9-25(14-28)33(43)42(26(19-44-31)13-24-11-12-24)18-30-36-16-27(17-37-30)41-20-35(3,4)21-41/h5-10,14-17,24,26H,11-13,18-21H2,1-4H3,(H,38,39,40)/t26-/m1/s1
• InChIKey: OLZNCGMXQOUAEU-AREMUKBSSA-N
• XLogP: 6.72
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	6.72
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)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 171465001) is (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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(Cc1ncc(N3CC(C)(C)C3)cn1)[C@H](CC1CC1)CO2.

What is the InChIKey of (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 OLZNCGMXQOUAEU-AREMUKBSSA-N. The full InChI is InChI=1S/C35H39N7O2S/c1-22-7-5-8-23(2)32(22)29-15-31-39-34(38-29)40-45-28-10-6-9-25(14-28)33(43)42(26(19-44-31)13-24-11-12-24)18-30-36-16-27(17-37-30)41-20-35(3,4)21-41/h5-10,14-17,24,26H,11-13,18-21H2,1-4H3,(H,38,39,40)/t26-/m1/s1.

What are the key properties of (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 621.81 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(cyclopropylmethyl)-12-[[5-(3,3-dimethylazetidin-1-yl)pyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-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 171465001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).