2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

C18H28N4O2 — CID 70765774

IUPAC2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
SMILESCOCCN(C)C[C@@H]1CN(c2nc(C)c(C)cc2C#N)C[C@@H]1CO
InChIInChI=1S/C18H28N4O2/c1-13-7-15(8-19)18(20-14(13)2)22-10-16(17(11-22)12-23)9-21(3)5-6-24-4/h7,16-17,23H,5-6,9-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyKQCDMMSPUXNLDN-IAGOWNOFSA-N
MW332.45 g/mol
LogP1.19
Rot. Bonds7

About 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile (PubChem CID 70765774) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
PubChem CID70765774
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
SMILESCOCCN(C)C[C@@H]1CN(c2nc(C)c(C)cc2C#N)C[C@@H]1CO
InChIInChI=1S/C18H28N4O2/c1-13-7-15(8-19)18(20-14(13)2)22-10-16(17(11-22)12-23)9-21(3)5-6-24-4/h7,16-17,23H,5-6,9-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyKQCDMMSPUXNLDN-IAGOWNOFSA-N
XLogP1.19
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile (CID 70765774) is 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile is COCCN(C)C[C@@H]1CN(c2nc(C)c(C)cc2C#N)C[C@@H]1CO.
What is the InChIKey of 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
The InChIKey is KQCDMMSPUXNLDN-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-7-15(8-19)18(20-14(13)2)22-10-16(17(11-22)12-23)9-21(3)5-6-24-4/h7,16-17,23H,5-6,9-12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 70765774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).