(11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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

C39H47N7O4S — CID 171464314

IUPAC(11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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(C)C)n1)[C@H](CC1CCCCC1)CO2
InChIInChI=1S/C39H47N7O4S/c1-25(2)34-16-17-45(34)35-22-40-21-30(41-35)23-46-31(18-28-12-6-5-7-13-28)24-50-36-20-33(37-26(3)10-8-11-27(37)4)42-39(43-36)44-51(48,49)32-15-9-14-29(19-32)38(46)47/h8-11,14-15,19-22,25,28,31,34H,5-7,12-13,16-18,23-24H2,1-4H3,(H,42,43,44)/t31-,34+/m1/s1
InChIKeyUYPGEAMISARLQN-FJQKOURKSA-N
MW709.92 g/mol
LogP6.96
Rot. Bonds7

About (11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171464314) has the molecular formula C39H47N7O4S and a molecular weight of 709.92 g/mol. Its IUPAC name is (11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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 CID171464314
Molecular FormulaC39H47N7O4S
Molecular Weight709.92 g/mol
Exact Mass709.34
IUPAC Name(11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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(C)C)n1)[C@H](CC1CCCCC1)CO2
InChIInChI=1S/C39H47N7O4S/c1-25(2)34-16-17-45(34)35-22-40-21-30(41-35)23-46-31(18-28-12-6-5-7-13-28)24-50-36-20-33(37-26(3)10-8-11-27(37)4)42-39(43-36)44-51(48,49)32-15-9-14-29(19-32)38(46)47/h8-11,14-15,19-22,25,28,31,34H,5-7,12-13,16-18,23-24H2,1-4H3,(H,42,43,44)/t31-,34+/m1/s1
InChIKeyUYPGEAMISARLQN-FJQKOURKSA-N
XLogP6.96
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.92
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171464314) is (11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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(C)C)n1)[C@H](CC1CCCCC1)CO2.
What is the InChIKey of (11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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 UYPGEAMISARLQN-FJQKOURKSA-N. The full InChI is InChI=1S/C39H47N7O4S/c1-25(2)34-16-17-45(34)35-22-40-21-30(41-35)23-46-31(18-28-12-6-5-7-13-28)24-50-36-20-33(37-26(3)10-8-11-27(37)4)42-39(43-36)44-51(48,49)32-15-9-14-29(19-32)38(46)47/h8-11,14-15,19-22,25,28,31,34H,5-7,12-13,16-18,23-24H2,1-4H3,(H,42,43,44)/t31-,34+/m1/s1.
What are the key properties of (11R)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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 709.92 g/mol, XLogP of 6.96, 7 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)-2,2-dioxo-12-[[6-[(2S)-2-propan-2-ylazetidin-1-yl]pyrazin-2-yl]methyl]-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 171464314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).