4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile

C20H27N3O — CID 94870898

IUPAC4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
SMILESCCC[C@@H]1CCCN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C20H27N3O/c1-2-4-16-5-3-12-22(13-10-16)19-11-14-23(20(19)24)18-8-6-17(15-21)7-9-18/h6-9,16,19H,2-5,10-14H2,1H3/t16-,19-/m1/s1
InChIKeyQZIRHELQRFXBCX-VQIMIIECSA-N
MW325.46 g/mol
LogP3.57
Rot. Bonds4

About 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile

4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile (PubChem CID 94870898) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
PubChem CID94870898
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
SMILESCCC[C@@H]1CCCN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C20H27N3O/c1-2-4-16-5-3-12-22(13-10-16)19-11-14-23(20(19)24)18-8-6-17(15-21)7-9-18/h6-9,16,19H,2-5,10-14H2,1H3/t16-,19-/m1/s1
InChIKeyQZIRHELQRFXBCX-VQIMIIECSA-N
XLogP3.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile (CID 94870898) is 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile is CCC[C@@H]1CCCN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1.
What is the InChIKey of 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is QZIRHELQRFXBCX-VQIMIIECSA-N. The full InChI is InChI=1S/C20H27N3O/c1-2-4-16-5-3-12-22(13-10-16)19-11-14-23(20(19)24)18-8-6-17(15-21)7-9-18/h6-9,16,19H,2-5,10-14H2,1H3/t16-,19-/m1/s1.
What are the key properties of 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile?
4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 325.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 94870898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).