(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H25N5O — CID 163410580

IUPAC(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCN(C2=CC=CC=CC=N2)CC1
InChIInChI=1S/C19H25N5O/c20-14-17-6-5-11-24(17)19(25)15-22-16-8-12-23(13-9-16)18-7-3-1-2-4-10-21-18/h1-4,7,10,16-17,22H,5-6,8-9,11-13,15H2/t17-/m0/s1
InChIKeyAACVXDSGGWRDTL-KRWDZBQOSA-N
MW339.44 g/mol
LogP1.59
Rot. Bonds4

About (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 163410580) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID163410580
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCN(C2=CC=CC=CC=N2)CC1
InChIInChI=1S/C19H25N5O/c20-14-17-6-5-11-24(17)19(25)15-22-16-8-12-23(13-9-16)18-7-3-1-2-4-10-21-18/h1-4,7,10,16-17,22H,5-6,8-9,11-13,15H2/t17-/m0/s1
InChIKeyAACVXDSGGWRDTL-KRWDZBQOSA-N
XLogP1.59
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 163410580) is (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCN(C2=CC=CC=CC=N2)CC1.
What is the InChIKey of (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is AACVXDSGGWRDTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O/c20-14-17-6-5-11-24(17)19(25)15-22-16-8-12-23(13-9-16)18-7-3-1-2-4-10-21-18/h1-4,7,10,16-17,22H,5-6,8-9,11-13,15H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 339.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 163410580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).