(11R)-12-[(5-cyclohexyl-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;hydrochloride

C38H46ClN5O4S — CID 169093422

About (11R)-12-[(5-cyclohexyl-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;hydrochloride

(11R)-12-[(5-cyclohexyl-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;hydrochloride (PubChem CID 169093422) has the molecular formula C38H46ClN5O4S and a molecular weight of 704.34 g/mol. Its IUPAC name is (11R)-12-[(5-cyclohexyl-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;hydrochloride.

Molecular Properties

• Compound Name: (11R)-12-[(5-cyclohexyl-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;hydrochloride
• PubChem CID: 169093422
• Molecular Formula: C38H46ClN5O4S
• Molecular Weight: 704.34 g/mol
• Exact Mass: 703.30
• IUPAC Name: (11R)-12-[(5-cyclohexyl-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;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(C3CCCCC3)cn1)[C@H](CC(C)(C)C)CO2.Cl
• InChI: InChI=1S/C38H45N5O4S.ClH/c1-25-11-9-12-26(2)35(25)33-20-34-41-37(40-33)42-48(45,46)32-16-10-15-28(19-32)36(44)43(31(24-47-34)21-38(3,4)5)23-30-18-17-29(22-39-30)27-13-7-6-8-14-27;/h9-12,15-20,22,27,31H,6-8,13-14,21,23-24H2,1-5H3,(H,40,41,42);1H/t31-;/m1./s1
• InChIKey: GGZOIQWOBHPLFQ-JSSVAETHSA-N
• XLogP: 8.27
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.34
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[(5-cyclohexyl-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;hydrochloride?

The IUPAC name of (11R)-12-[(5-cyclohexyl-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;hydrochloride (CID 169093422) is (11R)-12-[(5-cyclohexyl-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;hydrochloride.

What is the SMILES notation for (11R)-12-[(5-cyclohexyl-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;hydrochloride?

The canonical SMILES for (11R)-12-[(5-cyclohexyl-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;hydrochloride is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(C3CCCCC3)cn1)[C@H](CC(C)(C)C)CO2.Cl.

What is the InChIKey of (11R)-12-[(5-cyclohexyl-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;hydrochloride?

The InChIKey is GGZOIQWOBHPLFQ-JSSVAETHSA-N. The full InChI is InChI=1S/C38H45N5O4S.ClH/c1-25-11-9-12-26(2)35(25)33-20-34-41-37(40-33)42-48(45,46)32-16-10-15-28(19-32)36(44)43(31(24-47-34)21-38(3,4)5)23-30-18-17-29(22-39-30)27-13-7-6-8-14-27;/h9-12,15-20,22,27,31H,6-8,13-14,21,23-24H2,1-5H3,(H,40,41,42);1H/t31-;/m1./s1.

What are the key properties of (11R)-12-[(5-cyclohexyl-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;hydrochloride?

(11R)-12-[(5-cyclohexyl-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;hydrochloride has a molecular weight of 704.34 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[(5-cyclohexyl-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;hydrochloride is sourced from PubChem (CID 169093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).