(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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

C31H39N3O3S — CID 170416092

IUPAC(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(C)(C)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H39N3O3S/c1-19(2)13-23-18-37-27-15-26(28-20(3)9-7-10-21(28)4)32-30(33-27)34-38(35,36)25-12-8-11-22(14-25)29(23)24-16-31(5,6)17-24/h7-12,14-15,19,23-24,29H,13,16-18H2,1-6H3,(H,32,33,34)/t23-,29?/m1/s1
InChIKeyIJSOTGFLYQOZHF-WIZGVZBGSA-N
MW533.74 g/mol
LogP7.14
Rot. Bonds4

About (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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

(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 (PubChem CID 170416092) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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.

Molecular Properties

Compound Name(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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
PubChem CID170416092
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(C)(C)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H39N3O3S/c1-19(2)13-23-18-37-27-15-26(28-20(3)9-7-10-21(28)4)32-30(33-27)34-38(35,36)25-12-8-11-22(14-25)29(23)24-16-31(5,6)17-24/h7-12,14-15,19,23-24,29H,13,16-18H2,1-6H3,(H,32,33,34)/t23-,29?/m1/s1
InChIKeyIJSOTGFLYQOZHF-WIZGVZBGSA-N
XLogP7.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 with MolForge

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Related Compounds

(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(7-propan-2-yl-7-azaspiro[3.5]nonan-2-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 170416294
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-N,N-dimethylcyclobutan-1-amine
CID 170413374
propan-2-yl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]carbamate
CID 170419217
propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170407340
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(3-phenylmethoxycyclobutyl)-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 170416154
(2S)-3-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol
CID 170413731
4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine
CID 170418127
1-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 170418159
(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
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
6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-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 170415207
3-[(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]cyclobutan-1-ol
CID 170409245

Frequently Asked Questions

What is the IUPAC name of (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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?
The IUPAC name of (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170416092) is (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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.
What is the SMILES notation for (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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?
The canonical SMILES for (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(C)(C)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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?
The InChIKey is IJSOTGFLYQOZHF-WIZGVZBGSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-19(2)13-23-18-37-27-15-26(28-20(3)9-7-10-21(28)4)32-30(33-27)34-38(35,36)25-12-8-11-22(14-25)29(23)24-16-31(5,6)17-24/h7-12,14-15,19,23-24,29H,13,16-18H2,1-6H3,(H,32,33,34)/t23-,29?/m1/s1.
What are the key properties of (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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?
(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 has a molecular weight of 533.74 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 is sourced from PubChem (CID 170416092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).