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-methylpyrrolidin-2-one

C33H42N4O3S — CID 170419855

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-methylpyrrolidin-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(C1CCN(C)C1=O)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C33H42N4O3S/c1-21-9-7-10-22(2)30(21)28-18-29-35-32(34-28)36-41(39)25-12-8-11-23(17-25)13-14-26(27-15-16-37(6)31(27)38)24(20-40-29)19-33(3,4)5/h7-12,17-18,24,26-27H,13-16,19-20H2,1-6H3,(H,34,35,36)/t24-,26?,27?,41?/m1/s1
InChIKeyDGBIJDMPONAUNP-YTESTBALSA-N
MW574.79 g/mol
LogP6.37
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-methylpyrrolidin-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-methylpyrrolidin-2-one (PubChem CID 170419855) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 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-methylpyrrolidin-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-methylpyrrolidin-2-one
PubChem CID170419855
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
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-methylpyrrolidin-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(C1CCN(C)C1=O)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C33H42N4O3S/c1-21-9-7-10-22(2)30(21)28-18-29-35-32(34-28)36-41(39)25-12-8-11-23(17-25)13-14-26(27-15-16-37(6)31(27)38)24(20-40-29)19-33(3,4)5/h7-12,17-18,24,26-27H,13-16,19-20H2,1-6H3,(H,34,35,36)/t24-,26?,27?,41?/m1/s1
InChIKeyDGBIJDMPONAUNP-YTESTBALSA-N
XLogP6.37
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 56.37
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-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-2-one (CID 170419855) 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-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CCC(C1CCN(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-methylpyrrolidin-2-one?
The InChIKey is DGBIJDMPONAUNP-YTESTBALSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-21-9-7-10-22(2)30(21)28-18-29-35-32(34-28)36-41(39)25-12-8-11-23(17-25)13-14-26(27-15-16-37(6)31(27)38)24(20-40-29)19-33(3,4)5/h7-12,17-18,24,26-27H,13-16,19-20H2,1-6H3,(H,34,35,36)/t24-,26?,27?,41?/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-methylpyrrolidin-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-methylpyrrolidin-2-one has a molecular weight of 574.79 g/mol, XLogP of 6.37, 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-methylpyrrolidin-2-one is sourced from PubChem (CID 170419855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).