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

C19H24N4O2 — CID 11717090

IUPAC(2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H24N4O2/c20-12-17-6-3-10-23(17)19(25)13-21-9-7-18(24)22-11-8-15-4-1-2-5-16(15)14-22/h1-2,4-5,17,21H,3,6-11,13-14H2/t17-/m0/s1
InChIKeyVZRWVTUGGOPGEC-KRWDZBQOSA-N
MW340.43 g/mol
LogP1.07
Rot. Bonds5

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

(2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11717090) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11717090
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H24N4O2/c20-12-17-6-3-10-23(17)19(25)13-21-9-7-18(24)22-11-8-15-4-1-2-5-16(15)14-22/h1-2,4-5,17,21H,3,6-11,13-14H2/t17-/m0/s1
InChIKeyVZRWVTUGGOPGEC-KRWDZBQOSA-N
XLogP1.07
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.07
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-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11717090) is (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VZRWVTUGGOPGEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O2/c20-12-17-6-3-10-23(17)19(25)13-21-9-7-18(24)22-11-8-15-4-1-2-5-16(15)14-22/h1-2,4-5,17,21H,3,6-11,13-14H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11717090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).