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

C34H44N4O3S — CID 170419850

IUPAC3-[(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(C1CCCN(C)C1=O)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H44N4O3S/c1-22-10-7-11-23(2)31(22)29-19-30-36-33(35-29)37-42(40)26-13-8-12-24(18-26)15-16-27(25(21-41-30)20-34(3,4)5)28-14-9-17-38(6)32(28)39/h7-8,10-13,18-19,25,27-28H,9,14-17,20-21H2,1-6H3,(H,35,36,37)/t25-,27?,28?,42?/m1/s1
InChIKeyHFEQQMILINJQMS-XQOOWIBISA-N
MW588.82 g/mol
LogP6.76
Rot. Bonds3

About 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

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 (PubChem CID 170419850) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170419850
Molecular FormulaC34H44N4O3S
Molecular Weight588.82 g/mol
Exact Mass588.31
IUPAC Name3-[(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(C1CCCN(C)C1=O)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H44N4O3S/c1-22-10-7-11-23(2)31(22)29-19-30-36-33(35-29)37-42(40)26-13-8-12-24(18-26)15-16-27(25(21-41-30)20-34(3,4)5)28-14-9-17-38(6)32(28)39/h7-8,10-13,18-19,25,27-28H,9,14-17,20-21H2,1-6H3,(H,35,36,37)/t25-,27?,28?,42?/m1/s1
InChIKeyHFEQQMILINJQMS-XQOOWIBISA-N
XLogP6.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(C1CCCN(C)C1=O)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of 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?
The InChIKey is HFEQQMILINJQMS-XQOOWIBISA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-22-10-7-11-23(2)31(22)29-19-30-36-33(35-29)37-42(40)26-13-8-12-24(18-26)15-16-27(25(21-41-30)20-34(3,4)5)28-14-9-17-38(6)32(28)39/h7-8,10-13,18-19,25,27-28H,9,14-17,20-21H2,1-6H3,(H,35,36,37)/t25-,27?,28?,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.82 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170419850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).