2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C20H30N4O — CID 70716588

IUPAC2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C20H30N4O/c1-15-9-16(2)22-20(19(15)10-21)24-12-17(18(13-24)14-25)11-23-7-5-3-4-6-8-23/h9,17-18,25H,3-8,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyUJQFAHIQYSXMKD-QZTJIDSGSA-N
MW342.49 g/mol
LogP2.49
Rot. Bonds4

About 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 70716588) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID70716588
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C20H30N4O/c1-15-9-16(2)22-20(19(15)10-21)24-12-17(18(13-24)14-25)11-23-7-5-3-4-6-8-23/h9,17-18,25H,3-8,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyUJQFAHIQYSXMKD-QZTJIDSGSA-N
XLogP2.49
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 70716588) is 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)n1.
What is the InChIKey of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is UJQFAHIQYSXMKD-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30N4O/c1-15-9-16(2)22-20(19(15)10-21)24-12-17(18(13-24)14-25)11-23-7-5-3-4-6-8-23/h9,17-18,25H,3-8,11-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 342.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 70716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).