(11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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

C31H39N3O4S — CID 170422540

IUPAC(11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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
SMILESCOC1CC(C2c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1
InChIInChI=1S/C31H39N3O4S/c1-18(2)13-24-17-38-30-21(5)29(27-19(3)9-7-10-20(27)4)32-31(33-30)34-39(35,36)26-12-8-11-22(16-26)28(24)23-14-25(15-23)37-6/h7-12,16,18,23-25,28H,13-15,17H2,1-6H3,(H,32,33,34)/t23?,24-,25?,28?/m1/s1
InChIKeyJOMRQQBTWOBURN-HMPWWTIVSA-N
MW549.74 g/mol
LogP6.43
Rot. Bonds5

About (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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 170422540) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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 CID170422540
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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
SMILESCOC1CC(C2c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1
InChIInChI=1S/C31H39N3O4S/c1-18(2)13-24-17-38-30-21(5)29(27-19(3)9-7-10-20(27)4)32-31(33-30)34-39(35,36)26-12-8-11-22(16-26)28(24)23-14-25(15-23)37-6/h7-12,16,18,23-25,28H,13-15,17H2,1-6H3,(H,32,33,34)/t23?,24-,25?,28?/m1/s1
InChIKeyJOMRQQBTWOBURN-HMPWWTIVSA-N
XLogP6.43
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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-(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
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
(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
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
(11S)-6-(2,6-dimethylphenyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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 170419909
tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 170422511
(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
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-7-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 170417320
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)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-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 170423335
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

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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 170422540) is (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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 COC1CC(C2c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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 JOMRQQBTWOBURN-HMPWWTIVSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-18(2)13-24-17-38-30-21(5)29(27-19(3)9-7-10-20(27)4)32-31(33-30)34-39(35,36)26-12-8-11-22(16-26)28(24)23-14-25(15-23)37-6/h7-12,16,18,23-25,28H,13-15,17H2,1-6H3,(H,32,33,34)/t23?,24-,25?,28?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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)-6-(2,6-dimethylphenyl)-12-(3-methoxycyclobutyl)-7-methyl-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 549.74 g/mol, XLogP of 6.43, 5 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)-12-(3-methoxycyclobutyl)-7-methyl-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 170422540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).