(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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

C34H42N6O4S — CID 171464511

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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(Cc1cnn(CC(C)C)c1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H42N6O4S/c1-22(2)18-39-19-25(17-35-39)20-40-27(16-34(5,6)7)21-44-30-15-29(31-23(3)10-8-11-24(31)4)36-33(37-30)38-45(42,43)28-13-9-12-26(14-28)32(40)41/h8-15,17,19,22,27H,16,18,20-21H2,1-7H3,(H,36,37,38)/t27-/m1/s1
InChIKeyPMAUMSCXNLGGJG-HHHXNRCGSA-N
MW630.82 g/mol
LogP6.25
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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 171464511) has the molecular formula C34H42N6O4S and a molecular weight of 630.82 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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 CID171464511
Molecular FormulaC34H42N6O4S
Molecular Weight630.82 g/mol
Exact Mass630.30
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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(Cc1cnn(CC(C)C)c1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H42N6O4S/c1-22(2)18-39-19-25(17-35-39)20-40-27(16-34(5,6)7)21-44-30-15-29(31-23(3)10-8-11-24(31)4)36-33(37-30)38-45(42,43)28-13-9-12-26(14-28)32(40)41/h8-15,17,19,22,27H,16,18,20-21H2,1-7H3,(H,36,37,38)/t27-/m1/s1
InChIKeyPMAUMSCXNLGGJG-HHHXNRCGSA-N
XLogP6.25
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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 171464511) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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(Cc1cnn(CC(C)C)c1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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 PMAUMSCXNLGGJG-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H42N6O4S/c1-22(2)18-39-19-25(17-35-39)20-40-27(16-34(5,6)7)21-44-30-15-29(31-23(3)10-8-11-24(31)4)36-33(37-30)38-45(42,43)28-13-9-12-26(14-28)32(40)41/h8-15,17,19,22,27H,16,18,20-21H2,1-7H3,(H,36,37,38)/t27-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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 630.82 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[1-(2-methylpropyl)pyrazol-4-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 171464511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).