[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone

C27H38N2O3S — CID 10961696

IUPAC[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone
SMILESC[C@@H](c1ccccc1)N1CC2CCCCC2(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)C1
InChIInChI=1S/C27H38N2O3S/c1-19(20-9-5-4-6-10-20)28-16-22-11-7-8-13-26(22,17-28)24(30)29-23-15-21-12-14-27(23,25(21,2)3)18-33(29,31)32/h4-6,9-10,19,21-23H,7-8,11-18H2,1-3H3/t19-,21+,22?,23+,26?,27+/m0/s1
InChIKeyNERHDBFHAZAWIZ-XQWINDMESA-N
MW470.68 g/mol
LogP4.61
Rot. Bonds3

About [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone

[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone (PubChem CID 10961696) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone.

Molecular Properties

Compound Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone
PubChem CID10961696
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone
SMILESC[C@@H](c1ccccc1)N1CC2CCCCC2(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)C1
InChIInChI=1S/C27H38N2O3S/c1-19(20-9-5-4-6-10-20)28-16-22-11-7-8-13-26(22,17-28)24(30)29-23-15-21-12-14-27(23,25(21,2)3)18-33(29,31)32/h4-6,9-10,19,21-23H,7-8,11-18H2,1-3H3/t19-,21+,22?,23+,26?,27+/m0/s1
InChIKeyNERHDBFHAZAWIZ-XQWINDMESA-N
XLogP4.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone?
The IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone (CID 10961696) is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone.
What is the SMILES notation for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone?
The canonical SMILES for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone is C[C@@H](c1ccccc1)N1CC2CCCCC2(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)C1.
What is the InChIKey of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone?
The InChIKey is NERHDBFHAZAWIZ-XQWINDMESA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-19(20-9-5-4-6-10-20)28-16-22-11-7-8-13-26(22,17-28)24(30)29-23-15-21-12-14-27(23,25(21,2)3)18-33(29,31)32/h4-6,9-10,19,21-23H,7-8,11-18H2,1-3H3/t19-,21+,22?,23+,26?,27+/m0/s1.
What are the key properties of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone?
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone has a molecular weight of 470.68 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[2-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanone is sourced from PubChem (CID 10961696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).