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

C31H40N4O3S — CID 170413374

IUPAC3-[(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(N(C)C)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H40N4O3S/c1-19(2)13-24-18-38-28-17-27(29-20(3)9-7-10-21(29)4)32-31(33-28)34-39(36,37)26-12-8-11-22(16-26)30(24)23-14-25(15-23)35(5)6/h7-12,16-17,19,23-25,30H,13-15,18H2,1-6H3,(H,32,33,34)/t23?,24-,25?,30?/m1/s1
InChIKeyBOLUZEFPZZNVSZ-CWLHXUEFSA-N
MW548.75 g/mol
LogP6.04
Rot. Bonds5

About 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

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 (PubChem CID 170413374) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170413374
Molecular FormulaC31H40N4O3S
Molecular Weight548.75 g/mol
Exact Mass548.28
IUPAC Name3-[(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(N(C)C)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H40N4O3S/c1-19(2)13-24-18-38-28-17-27(29-20(3)9-7-10-21(29)4)32-31(33-28)34-39(36,37)26-12-8-11-22(16-26)30(24)23-14-25(15-23)35(5)6/h7-12,16-17,19,23-25,30H,13-15,18H2,1-6H3,(H,32,33,34)/t23?,24-,25?,30?/m1/s1
InChIKeyBOLUZEFPZZNVSZ-CWLHXUEFSA-N
XLogP6.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(N(C)C)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of 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?
The InChIKey is BOLUZEFPZZNVSZ-CWLHXUEFSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-19(2)13-24-18-38-28-17-27(29-20(3)9-7-10-21(29)4)32-31(33-28)34-39(36,37)26-12-8-11-22(16-26)30(24)23-14-25(15-23)35(5)6/h7-12,16-17,19,23-25,30H,13-15,18H2,1-6H3,(H,32,33,34)/t23?,24-,25?,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 548.75 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170413374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).