1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H32N4O — CID 141140317

IUPAC1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCN(CC)C1CC2CC(NCC(=O)N3CCCC3C#N)CC2C1
InChIInChI=1S/C19H32N4O/c1-3-22(4-2)18-10-14-8-16(9-15(14)11-18)21-13-19(24)23-7-5-6-17(23)12-20/h14-18,21H,3-11,13H2,1-2H3
InChIKeyYLWZOTZHMNFKMF-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 141140317) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID141140317
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCCN(CC)C1CC2CC(NCC(=O)N3CCCC3C#N)CC2C1
InChIInChI=1S/C19H32N4O/c1-3-22(4-2)18-10-14-8-16(9-15(14)11-18)21-13-19(24)23-7-5-6-17(23)12-20/h14-18,21H,3-11,13H2,1-2H3
InChIKeyYLWZOTZHMNFKMF-UHFFFAOYSA-N
XLogP1.99
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 141140317) is 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CCN(CC)C1CC2CC(NCC(=O)N3CCCC3C#N)CC2C1.
What is the InChIKey of 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is YLWZOTZHMNFKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-3-22(4-2)18-10-14-8-16(9-15(14)11-18)21-13-19(24)23-7-5-6-17(23)12-20/h14-18,21H,3-11,13H2,1-2H3.
What are the key properties of 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 332.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 141140317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).