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

C16H23IN2O3S — CID 58570602

IUPAC[(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCSc1cc(C)c(I)c(NC2CC(CO)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C16H23IN2O3S/c1-8-5-11(23-4)19-15(12(8)17)18-10-6-9(7-20)13-14(10)22-16(2,3)21-13/h5,9-10,13-14,20H,6-7H2,1-4H3,(H,18,19)/t9?,10?,13-,14+/m1/s1
InChIKeyUWNAWIOZFZCEGW-FEZLSPKCSA-N
MW450.34 g/mol
LogP3.03
Rot. Bonds4

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

[(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570602) has the molecular formula C16H23IN2O3S and a molecular weight of 450.34 g/mol. Its IUPAC name is [(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-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-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570602
Molecular FormulaC16H23IN2O3S
Molecular Weight450.34 g/mol
Exact Mass450.05
IUPAC Name[(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCSc1cc(C)c(I)c(NC2CC(CO)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C16H23IN2O3S/c1-8-5-11(23-4)19-15(12(8)17)18-10-6-9(7-20)13-14(10)22-16(2,3)21-13/h5,9-10,13-14,20H,6-7H2,1-4H3,(H,18,19)/t9?,10?,13-,14+/m1/s1
InChIKeyUWNAWIOZFZCEGW-FEZLSPKCSA-N
XLogP3.03
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-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-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570602) is [(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-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-iodo-4-methyl-6-methylsulfanyl-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-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CSc1cc(C)c(I)c(NC2CC(CO)[C@H]3OC(C)(C)O[C@@H]23)n1.
What is the InChIKey of [(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is UWNAWIOZFZCEGW-FEZLSPKCSA-N. The full InChI is InChI=1S/C16H23IN2O3S/c1-8-5-11(23-4)19-15(12(8)17)18-10-6-9(7-20)13-14(10)22-16(2,3)21-13/h5,9-10,13-14,20H,6-7H2,1-4H3,(H,18,19)/t9?,10?,13-,14+/m1/s1.
What are the key properties of [(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,6aR)-4-[(3-iodo-4-methyl-6-methylsulfanyl-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 450.34 g/mol, XLogP of 3.03, 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-iodo-4-methyl-6-methylsulfanyl-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 58570602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).