[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C18H24N2O4S — CID 58570499

IUPAC[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESC#Cc1c(C)cc(S(C)=O)nc1NC1CC(CO)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H24N2O4S/c1-6-12-10(2)7-14(25(5)22)20-17(12)19-13-8-11(9-21)15-16(13)24-18(3,4)23-15/h1,7,11,13,15-16,21H,8-9H2,2-5H3,(H,19,20)/t11?,13?,15-,16+,25?/m1/s1
InChIKeyJYVSUMZUQGXLFN-GAWAKHABSA-N
MW364.47 g/mol
LogP1.42
Rot. Bonds4

About [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570499) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570499
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESC#Cc1c(C)cc(S(C)=O)nc1NC1CC(CO)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H24N2O4S/c1-6-12-10(2)7-14(25(5)22)20-17(12)19-13-8-11(9-21)15-16(13)24-18(3,4)23-15/h1,7,11,13,15-16,21H,8-9H2,2-5H3,(H,19,20)/t11?,13?,15-,16+,25?/m1/s1
InChIKeyJYVSUMZUQGXLFN-GAWAKHABSA-N
XLogP1.42
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570499) is [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is C#Cc1c(C)cc(S(C)=O)nc1NC1CC(CO)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is JYVSUMZUQGXLFN-GAWAKHABSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-6-12-10(2)7-14(25(5)22)20-17(12)19-13-8-11(9-21)15-16(13)24-18(3,4)23-15/h1,7,11,13,15-16,21H,8-9H2,2-5H3,(H,19,20)/t11?,13?,15-,16+,25?/m1/s1.
What are the key properties of [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 364.47 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 58570499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).