(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C18H21N3O2S — CID 130360469

IUPAC(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@@H]2C[C@@H]([C@@H](O)C[C@@H]3c4sccc4-c4cncn43)CCN12
InChIInChI=1S/C18H21N3O2S/c22-16(11-3-5-20-12(7-11)1-2-17(20)23)8-14-18-13(4-6-24-18)15-9-19-10-21(14)15/h4,6,9-12,14,16,22H,1-3,5,7-8H2/t11-,12+,14+,16-/m0/s1
InChIKeyIBSUELLNAWUOQF-DMEJVMROSA-N
MW343.45 g/mol
LogP2.67
Rot. Bonds3

About (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 130360469) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID130360469
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@@H]2C[C@@H]([C@@H](O)C[C@@H]3c4sccc4-c4cncn43)CCN12
InChIInChI=1S/C18H21N3O2S/c22-16(11-3-5-20-12(7-11)1-2-17(20)23)8-14-18-13(4-6-24-18)15-9-19-10-21(14)15/h4,6,9-12,14,16,22H,1-3,5,7-8H2/t11-,12+,14+,16-/m0/s1
InChIKeyIBSUELLNAWUOQF-DMEJVMROSA-N
XLogP2.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
CID 162266425
(7S)-7-(cyclohexyloxymethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360476
4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
(1R)-1-(1-cyclohexylpiperidin-4-yl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 141349404
7-[2-(4,4-difluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360738
tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate
CID 70874709
tert-butyl 4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylate
CID 66558721
2-(7-methyl-6-phenyl-5H-pyrrolo[1,2-c]imidazol-5-yl)-1-[1-(3-methylsulfonylpropyl)piperidin-4-yl]ethanol
CID 160556621
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445
2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone
CID 66558807
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275
1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 118917055

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 130360469) is (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1CC[C@@H]2C[C@@H]([C@@H](O)C[C@@H]3c4sccc4-c4cncn43)CCN12.
What is the InChIKey of (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is IBSUELLNAWUOQF-DMEJVMROSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-16(11-3-5-20-12(7-11)1-2-17(20)23)8-14-18-13(4-6-24-18)15-9-19-10-21(14)15/h4,6,9-12,14,16,22H,1-3,5,7-8H2/t11-,12+,14+,16-/m0/s1.
What are the key properties of (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 343.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-7-[(1S)-1-hydroxy-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 130360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).