(11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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

C34H37N7O5S — CID 171463897

About (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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 171463897) has the molecular formula C34H37N7O5S and a molecular weight of 655.78 g/mol. Its IUPAC name is (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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: 171463897
• Molecular Formula: C34H37N7O5S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.26
• IUPAC Name: (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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(Cc1cncc(N3CC[C@H]3C)n1)[C@H](COC1CC1)CO2
• InChI: InChI=1S/C34H37N7O5S/c1-21-6-4-7-22(2)32(21)29-15-31-38-34(37-29)39-47(43,44)28-9-5-8-24(14-28)33(42)41(26(20-46-31)19-45-27-10-11-27)18-25-16-35-17-30(36-25)40-13-12-23(40)3/h4-9,14-17,23,26-27H,10-13,18-20H2,1-3H3,(H,37,38,39)/t23-,26-/m1/s1
• InChIKey: DUTLCRFULPFDQL-ZEQKJWHPSA-N
• XLogP: 4.53
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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 171463897) is (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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(Cc1cncc(N3CC[C@H]3C)n1)[C@H](COC1CC1)CO2.

What is the InChIKey of (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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 DUTLCRFULPFDQL-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H37N7O5S/c1-21-6-4-7-22(2)32(21)29-15-31-38-34(37-29)39-47(43,44)28-9-5-8-24(14-28)33(42)41(26(20-46-31)19-45-27-10-11-27)18-25-16-35-17-30(36-25)40-13-12-23(40)3/h4-9,14-17,23,26-27H,10-13,18-20H2,1-3H3,(H,37,38,39)/t23-,26-/m1/s1.

What are the key properties of (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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 655.78 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylazetidin-1-yl]pyrazin-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 171463897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).