(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide

C34H43N5O2S — CID 170419570

IUPAC(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(c1cnn(C(C)C)c1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H43N5O2S/c1-22(2)39-20-27(19-35-39)29-15-14-25-12-9-13-28(16-25)42(40)38-33-36-30(32-23(3)10-8-11-24(32)4)17-31(37-33)41-21-26(29)18-34(5,6)7/h8-13,16-17,19-20,22,26,29H,14-15,18,21H2,1-7H3,(H,36,37,38)/t26-,29?,42?/m1/s1
InChIKeyKPSZQSRUKPIVBO-IEQPLMHASA-N
MW585.82 g/mol
LogP7.83
Rot. Bonds4

About (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide (PubChem CID 170419570) has the molecular formula C34H43N5O2S and a molecular weight of 585.82 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
PubChem CID170419570
Molecular FormulaC34H43N5O2S
Molecular Weight585.82 g/mol
Exact Mass585.31
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(c1cnn(C(C)C)c1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H43N5O2S/c1-22(2)39-20-27(19-35-39)29-15-14-25-12-9-13-28(16-25)42(40)38-33-36-30(32-23(3)10-8-11-24(32)4)17-31(37-33)41-21-26(29)18-34(5,6)7/h8-13,16-17,19-20,22,26,29H,14-15,18,21H2,1-7H3,(H,36,37,38)/t26-,29?,42?/m1/s1
InChIKeyKPSZQSRUKPIVBO-IEQPLMHASA-N
XLogP7.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.82
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-12-yl]-1-methylpiperidin-2-one
CID 170419850
(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
CID 170414212
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-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 170407412
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
CID 170412393
(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-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 hydrogen;hydrate
CID 163244663
(11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170412523
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170419522
6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane
CID 163244563
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
(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
1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]spiro[3.3]heptan-2-yl]ethanone
CID 170419374
(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
CID 170411715

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide (CID 170419570) is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(c1cnn(C(C)C)c1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
The InChIKey is KPSZQSRUKPIVBO-IEQPLMHASA-N. The full InChI is InChI=1S/C34H43N5O2S/c1-22(2)39-20-27(19-35-39)29-15-14-25-12-9-13-28(16-25)42(40)38-33-36-30(32-23(3)10-8-11-24(32)4)17-31(37-33)41-21-26(29)18-34(5,6)7/h8-13,16-17,19-20,22,26,29H,14-15,18,21H2,1-7H3,(H,36,37,38)/t26-,29?,42?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide?
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide has a molecular weight of 585.82 g/mol, XLogP of 7.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1-propan-2-ylpyrazol-4-yl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide is sourced from PubChem (CID 170419570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).