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

C20H26N4O2 — CID 11515912

IUPAC(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H26N4O2/c21-13-18-7-4-11-24(18)20(26)14-22-10-3-8-19(25)23-12-9-16-5-1-2-6-17(16)15-23/h1-2,5-6,18,22H,3-4,7-12,14-15H2/t18-/m0/s1
InChIKeyXKVUALRZRLMKDZ-SFHVURJKSA-N
MW354.45 g/mol
LogP1.46
Rot. Bonds6

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

(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11515912) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11515912
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H26N4O2/c21-13-18-7-4-11-24(18)20(26)14-22-10-3-8-19(25)23-12-9-16-5-1-2-6-17(16)15-23/h1-2,5-6,18,22H,3-4,7-12,14-15H2/t18-/m0/s1
InChIKeyXKVUALRZRLMKDZ-SFHVURJKSA-N
XLogP1.46
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11515912) is (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XKVUALRZRLMKDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O2/c21-13-18-7-4-11-24(18)20(26)14-22-10-3-8-19(25)23-12-9-16-5-1-2-6-17(16)15-23/h1-2,5-6,18,22H,3-4,7-12,14-15H2/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11515912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).