[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate

C15H18ClN3O5S — CID 18717445

IUPAC[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate
SMILESCc1cc(Cl)c(C)nc1N1C(=O)C2CC(OS(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C15H18ClN3O5S/c1-8-6-11(16)9(2)17-13(8)19-14(20)12-7-10(24-25(3,22)23)4-5-18(12)15(19)21/h6,10,12H,4-5,7H2,1-3H3
InChIKeyIAPJYRDTCFUESG-UHFFFAOYSA-N
MW387.85 g/mol
LogP1.63
Rot. Bonds3

About [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate

[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate (PubChem CID 18717445) has the molecular formula C15H18ClN3O5S and a molecular weight of 387.85 g/mol. Its IUPAC name is [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate
PubChem CID18717445
Molecular FormulaC15H18ClN3O5S
Molecular Weight387.85 g/mol
Exact Mass387.07
IUPAC Name[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate
SMILESCc1cc(Cl)c(C)nc1N1C(=O)C2CC(OS(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C15H18ClN3O5S/c1-8-6-11(16)9(2)17-13(8)19-14(20)12-7-10(24-25(3,22)23)4-5-18(12)15(19)21/h6,10,12H,4-5,7H2,1-3H3
InChIKeyIAPJYRDTCFUESG-UHFFFAOYSA-N
XLogP1.63
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 18717440
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 18717330
1-(5-chloro-3,6-dimethyl-2-pyridinyl)pyrrolidine-2,5-dione
CID 18717207
2-(3,5-dichlorophenyl)-7-ethyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 107653887
2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione
CID 18731717
2-(3,5-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridine-1,3-dione
CID 18717433
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 18731707
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 18717260
N-[2-(5-chloro-2-methoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-hydroxy-2-phenylacetamide
CID 3719033
1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-ol
CID 23853542
2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 106702937

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate?
The IUPAC name of [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate (CID 18717445) is [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate.
What is the SMILES notation for [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate?
The canonical SMILES for [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate is Cc1cc(Cl)c(C)nc1N1C(=O)C2CC(OS(C)(=O)=O)CCN2C1=O.
What is the InChIKey of [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate?
The InChIKey is IAPJYRDTCFUESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S/c1-8-6-11(16)9(2)17-13(8)19-14(20)12-7-10(24-25(3,22)23)4-5-18(12)15(19)21/h6,10,12H,4-5,7H2,1-3H3.
What are the key properties of [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate?
[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate has a molecular weight of 387.85 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate is sourced from PubChem (CID 18717445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).