(2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile

C19H18N4O — CID 164607830

IUPAC(2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile
SMILESN#CN1CCC[C@H]1C(=O)N1Cc2cccc(-c3ccccn3)c2C1
InChIInChI=1S/C19H18N4O/c20-13-22-10-4-8-18(22)19(24)23-11-14-5-3-6-15(16(14)12-23)17-7-1-2-9-21-17/h1-3,5-7,9,18H,4,8,10-12H2/t18-/m0/s1
InChIKeyJFHMYQLJHAVTGE-SFHVURJKSA-N
MW318.38 g/mol
LogP2.54
Rot. Bonds2

About (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile

(2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile (PubChem CID 164607830) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile
PubChem CID164607830
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name(2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile
SMILESN#CN1CCC[C@H]1C(=O)N1Cc2cccc(-c3ccccn3)c2C1
InChIInChI=1S/C19H18N4O/c20-13-22-10-4-8-18(22)19(24)23-11-14-5-3-6-15(16(14)12-23)17-7-1-2-9-21-17/h1-3,5-7,9,18H,4,8,10-12H2/t18-/m0/s1
InChIKeyJFHMYQLJHAVTGE-SFHVURJKSA-N
XLogP2.54
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile (CID 164607830) is (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile is N#CN1CCC[C@H]1C(=O)N1Cc2cccc(-c3ccccn3)c2C1.
What is the InChIKey of (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile?
The InChIKey is JFHMYQLJHAVTGE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4O/c20-13-22-10-4-8-18(22)19(24)23-11-14-5-3-6-15(16(14)12-23)17-7-1-2-9-21-17/h1-3,5-7,9,18H,4,8,10-12H2/t18-/m0/s1.
What are the key properties of (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile?
(2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-pyridin-2-yl-1,3-dihydroisoindole-2-carbonyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 164607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).