1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone

C15H23N3O2 — CID 70736752

IUPAC1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2C[C@@H](CN(C)C)[C@@H](CO)C2)nc1
InChIInChI=1S/C15H23N3O2/c1-11(20)12-4-5-15(16-6-12)18-8-13(7-17(2)3)14(9-18)10-19/h4-6,13-14,19H,7-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyUXTPBGBEXXXQDD-ZIAGYGMSSA-N
MW277.37 g/mol
LogP0.89
Rot. Bonds5

About 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone

1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 70736752) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone
PubChem CID70736752
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(N2C[C@@H](CN(C)C)[C@@H](CO)C2)nc1
InChIInChI=1S/C15H23N3O2/c1-11(20)12-4-5-15(16-6-12)18-8-13(7-17(2)3)14(9-18)10-19/h4-6,13-14,19H,7-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyUXTPBGBEXXXQDD-ZIAGYGMSSA-N
XLogP0.89
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone (CID 70736752) is 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone is CC(=O)c1ccc(N2C[C@@H](CN(C)C)[C@@H](CO)C2)nc1.
What is the InChIKey of 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is UXTPBGBEXXXQDD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(20)12-4-5-15(16-6-12)18-8-13(7-17(2)3)14(9-18)10-19/h4-6,13-14,19H,7-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone?
1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 277.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 70736752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).