(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C14H19N3O4S — CID 98811031

IUPAC(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCS(=O)(=O)N1CC[C@H]2O[C@H](C(=O)Nc3cccnc3)CC[C@H]21
InChIInChI=1S/C14H19N3O4S/c1-22(19,20)17-8-6-12-11(17)4-5-13(21-12)14(18)16-10-3-2-7-15-9-10/h2-3,7,9,11-13H,4-6,8H2,1H3,(H,16,18)/t11-,12-,13+/m1/s1
InChIKeyMYGHKIMIXURBJA-UPJWGTAASA-N
MW325.39 g/mol
LogP0.60
Rot. Bonds3

About (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 98811031) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID98811031
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCS(=O)(=O)N1CC[C@H]2O[C@H](C(=O)Nc3cccnc3)CC[C@H]21
InChIInChI=1S/C14H19N3O4S/c1-22(19,20)17-8-6-12-11(17)4-5-13(21-12)14(18)16-10-3-2-7-15-9-10/h2-3,7,9,11-13H,4-6,8H2,1H3,(H,16,18)/t11-,12-,13+/m1/s1
InChIKeyMYGHKIMIXURBJA-UPJWGTAASA-N
XLogP0.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aS,5R,7aS)-1-[(5-methylfuran-2-yl)methyl]-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124813078
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461751
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124783956
(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155869307
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155837119
(3aS,5S,7aS)-1-methylsulfonyl-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460641
(2R,3aR,7aR)-6-ethyl-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124830487
(2S)-1-acetyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51089557
3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4195032
1-fluoro-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 140521967
(2R,3aS,7aS)-6-(2-methoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366587
(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461435

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 98811031) is (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CS(=O)(=O)N1CC[C@H]2O[C@H](C(=O)Nc3cccnc3)CC[C@H]21.
What is the InChIKey of (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MYGHKIMIXURBJA-UPJWGTAASA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-22(19,20)17-8-6-12-11(17)4-5-13(21-12)14(18)16-10-3-2-7-15-9-10/h2-3,7,9,11-13H,4-6,8H2,1H3,(H,16,18)/t11-,12-,13+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-methylsulfonyl-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 98811031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).