4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile

C21H26N4O — CID 133497000

IUPAC4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N(C)CC2(O)CCN(Cc3ccccc3)C2)c(C#N)c(C)n1
InChIInChI=1S/C21H26N4O/c1-16-11-20(19(12-22)17(2)23-16)24(3)14-21(26)9-10-25(15-21)13-18-7-5-4-6-8-18/h4-8,11,26H,9-10,13-15H2,1-3H3
InChIKeyCVRSJWIYZXDZTP-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.64
Rot. Bonds5

About 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile

4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 133497000) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID133497000
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N(C)CC2(O)CCN(Cc3ccccc3)C2)c(C#N)c(C)n1
InChIInChI=1S/C21H26N4O/c1-16-11-20(19(12-22)17(2)23-16)24(3)14-21(26)9-10-25(15-21)13-18-7-5-4-6-8-18/h4-8,11,26H,9-10,13-15H2,1-3H3
InChIKeyCVRSJWIYZXDZTP-UHFFFAOYSA-N
XLogP2.64
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 133496991
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
CID 133496965
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
1-benzyl-3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497154
1-benzyl-3-[[(5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497130
1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 133497066
1-benzyl-3-[[methyl-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497001
1-benzyl-3-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497002
1-benzyl-3-[[methyl-(2-methylfuro[3,2-c]pyridin-4-yl)amino]methyl]pyrrolidin-3-ol
CID 133497039
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile (CID 133497000) is 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(N(C)CC2(O)CCN(Cc3ccccc3)C2)c(C#N)c(C)n1.
What is the InChIKey of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is CVRSJWIYZXDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-11-20(19(12-22)17(2)23-16)24(3)14-21(26)9-10-25(15-21)13-18-7-5-4-6-8-18/h4-8,11,26H,9-10,13-15H2,1-3H3.
What are the key properties of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile?
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 133497000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).