[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone

C17H20N4O4S — CID 155869940

IUPAC[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@H]3C[C@H]4C(C2)(CN(C)S4(=O)=O)O3)nc2ccccn12
InChIInChI=1S/C17H20N4O4S/c1-11-15(18-14-5-3-4-6-21(11)14)16(22)20-8-12-7-13-17(10-20,25-12)9-19(2)26(13,23)24/h3-6,12-13H,7-10H2,1-2H3/t12-,13+,17?/m1/s1
InChIKeyJBIJFGJDRVINCR-LABGONDVSA-N
MW376.44 g/mol
LogP0.27
Rot. Bonds1

About [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone

[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone (PubChem CID 155869940) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
PubChem CID155869940
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@H]3C[C@H]4C(C2)(CN(C)S4(=O)=O)O3)nc2ccccn12
InChIInChI=1S/C17H20N4O4S/c1-11-15(18-14-5-3-4-6-21(11)14)16(22)20-8-12-7-13-17(10-20,25-12)9-19(2)26(13,23)24/h3-6,12-13H,7-10H2,1-2H3/t12-,13+,17?/m1/s1
InChIKeyJBIJFGJDRVINCR-LABGONDVSA-N
XLogP0.27
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 97441598
[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441542
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
[(1S,5S,7R)-3-(2-fluoroethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 155871497
(6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 131688871
7-(3-methylimidazo[1,2-a]pyridine-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 155494740
(3aR,7aS)-5-methyl-2-(3-methylimidazo[1,2-a]pyridine-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 155501840
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
1-(3-methylimidazo[1,2-a]pyridin-2-yl)ethanone
CID 84654901
[(1S,5S,7R)-3-[(4-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441498
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 131688081

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The IUPAC name of [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone (CID 155869940) is [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone.
What is the SMILES notation for [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The canonical SMILES for [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone is Cc1c(C(=O)N2C[C@H]3C[C@H]4C(C2)(CN(C)S4(=O)=O)O3)nc2ccccn12.
What is the InChIKey of [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The InChIKey is JBIJFGJDRVINCR-LABGONDVSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-11-15(18-14-5-3-4-6-21(11)14)16(22)20-8-12-7-13-17(10-20,25-12)9-19(2)26(13,23)24/h3-6,12-13H,7-10H2,1-2H3/t12-,13+,17?/m1/s1.
What are the key properties of [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone?
[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone has a molecular weight of 376.44 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone is sourced from PubChem (CID 155869940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).