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

C20H26N4O2 — CID 11617338

IUPAC(2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H26N4O2/c1-15(22-13-20(26)24-9-4-7-18(24)12-21)11-19(25)23-10-8-16-5-2-3-6-17(16)14-23/h2-3,5-6,15,18,22H,4,7-11,13-14H2,1H3/t15-,18-/m0/s1
InChIKeyNZIWMJXVLALVCM-YJBOKZPZSA-N
MW354.45 g/mol
LogP1.45
Rot. Bonds5

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

(2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11617338) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11617338
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H26N4O2/c1-15(22-13-20(26)24-9-4-7-18(24)12-21)11-19(25)23-10-8-16-5-2-3-6-17(16)14-23/h2-3,5-6,15,18,22H,4,7-11,13-14H2,1H3/t15-,18-/m0/s1
InChIKeyNZIWMJXVLALVCM-YJBOKZPZSA-N
XLogP1.45
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11617338) is (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is C[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NZIWMJXVLALVCM-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(22-13-20(26)24-9-4-7-18(24)12-21)11-19(25)23-10-8-16-5-2-3-6-17(16)14-23/h2-3,5-6,15,18,22H,4,7-11,13-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11617338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).