(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C18H22N4O2 — CID 23646025

IUPAC(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H22N4O2/c19-11-15-6-3-8-22(15)18(24)16(20)10-17(23)21-9-7-13-4-1-2-5-14(13)12-21/h1-2,4-5,15-16H,3,6-10,12,20H2/t15-,16-/m0/s1
InChIKeyXCUPYUKEECXEPG-HOTGVXAUSA-N
MW326.40 g/mol
LogP0.80
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 23646025) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID23646025
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H22N4O2/c19-11-15-6-3-8-22(15)18(24)16(20)10-17(23)21-9-7-13-4-1-2-5-14(13)12-21/h1-2,4-5,15-16H,3,6-10,12,20H2/t15-,16-/m0/s1
InChIKeyXCUPYUKEECXEPG-HOTGVXAUSA-N
XLogP0.80
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 23646025) is (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is XCUPYUKEECXEPG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-11-15-6-3-8-22(15)18(24)16(20)10-17(23)21-9-7-13-4-1-2-5-14(13)12-21/h1-2,4-5,15-16H,3,6-10,12,20H2/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23646025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).