1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide

C16H25N3O4S — CID 72862071

IUPAC1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
SMILESCCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(C)n(C)c1=O
InChIInChI=1S/C16H25N3O4S/c1-5-6-12-9-19(24(4,22)23)10-14(12)17-15(20)13-8-7-11(2)18(3)16(13)21/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m0/s1
InChIKeyRQHZDJHDBUDYKO-JSGCOSHPSA-N
MW355.46 g/mol
LogP0.48
Rot. Bonds5

About 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide

1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide (PubChem CID 72862071) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
PubChem CID72862071
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
SMILESCCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(C)n(C)c1=O
InChIInChI=1S/C16H25N3O4S/c1-5-6-12-9-19(24(4,22)23)10-14(12)17-15(20)13-8-7-11(2)18(3)16(13)21/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m0/s1
InChIKeyRQHZDJHDBUDYKO-JSGCOSHPSA-N
XLogP0.48
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide (CID 72862071) is 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide is CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(C)n(C)c1=O.
What is the InChIKey of 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide?
The InChIKey is RQHZDJHDBUDYKO-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-5-6-12-9-19(24(4,22)23)10-14(12)17-15(20)13-8-7-11(2)18(3)16(13)21/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m0/s1.
What are the key properties of 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide?
1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 72862071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).