(11R)-11-(cyclohexylmethyl)-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

C37H43N7O4S — CID 171465118

IUPAC(11R)-11-(cyclohexylmethyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CC[C@H]3C)n1)[C@H](CC1CCCCC1)CO2
InChIInChI=1S/C37H43N7O4S/c1-24-9-7-10-25(2)35(24)32-19-34-41-37(40-32)42-49(46,47)31-14-8-13-28(18-31)36(45)44(30(23-48-34)17-27-11-5-4-6-12-27)22-29-20-38-21-33(39-29)43-16-15-26(43)3/h7-10,13-14,18-21,26-27,30H,4-6,11-12,15-17,22-23H2,1-3H3,(H,40,41,42)/t26-,30-/m1/s1
InChIKeyQTHAAXIWIVDKRD-PDDLMNHVSA-N
MW681.86 g/mol
LogP6.32
Rot. Bonds6

About (11R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 171465118) has the molecular formula C37H43N7O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is (11R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 CID171465118
Molecular FormulaC37H43N7O4S
Molecular Weight681.86 g/mol
Exact Mass681.31
IUPAC Name(11R)-11-(cyclohexylmethyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CC[C@H]3C)n1)[C@H](CC1CCCCC1)CO2
InChIInChI=1S/C37H43N7O4S/c1-24-9-7-10-25(2)35(24)32-19-34-41-37(40-32)42-49(46,47)31-14-8-13-28(18-31)36(45)44(30(23-48-34)17-27-11-5-4-6-12-27)22-29-20-38-21-33(39-29)43-16-15-26(43)3/h7-10,13-14,18-21,26-27,30H,4-6,11-12,15-17,22-23H2,1-3H3,(H,40,41,42)/t26-,30-/m1/s1
InChIKeyQTHAAXIWIVDKRD-PDDLMNHVSA-N
XLogP6.32
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-11-(cyclohexylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 171465118) is (11R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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](CC1CCCCC1)CO2.
What is the InChIKey of (11R)-11-(cyclohexylmethyl)-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 QTHAAXIWIVDKRD-PDDLMNHVSA-N. The full InChI is InChI=1S/C37H43N7O4S/c1-24-9-7-10-25(2)35(24)32-19-34-41-37(40-32)42-49(46,47)31-14-8-13-28(18-31)36(45)44(30(23-48-34)17-27-11-5-4-6-12-27)22-29-20-38-21-33(39-29)43-16-15-26(43)3/h7-10,13-14,18-21,26-27,30H,4-6,11-12,15-17,22-23H2,1-3H3,(H,40,41,42)/t26-,30-/m1/s1.
What are the key properties of (11R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 681.86 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(cyclohexylmethyl)-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 171465118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).