3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile

C15H25N3 — CID 113491787

IUPAC3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile
SMILESCC1CC(C#N)(N2CCCCCC2)CN1C1CC1
InChIInChI=1S/C15H25N3/c1-13-10-15(11-16,12-18(13)14-6-7-14)17-8-4-2-3-5-9-17/h13-14H,2-10,12H2,1H3
InChIKeyXCWYVOWYNNVEBL-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.38
Rot. Bonds2

About 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile

3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile (PubChem CID 113491787) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile
PubChem CID113491787
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile
SMILESCC1CC(C#N)(N2CCCCCC2)CN1C1CC1
InChIInChI=1S/C15H25N3/c1-13-10-15(11-16,12-18(13)14-6-7-14)17-8-4-2-3-5-9-17/h13-14H,2-10,12H2,1H3
InChIKeyXCWYVOWYNNVEBL-UHFFFAOYSA-N
XLogP2.38
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile (CID 113491787) is 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile is CC1CC(C#N)(N2CCCCCC2)CN1C1CC1.
What is the InChIKey of 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile?
The InChIKey is XCWYVOWYNNVEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-13-10-15(11-16,12-18(13)14-6-7-14)17-8-4-2-3-5-9-17/h13-14H,2-10,12H2,1H3.
What are the key properties of 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile?
3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile has a molecular weight of 247.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 113491787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).