(2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C21H24N4O3 — CID 46938705

IUPAC(2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1
InChIInChI=1S/C21H24N4O3/c22-12-17-6-3-8-25(17)21(28)18-10-16(20(27)23-18)11-19(26)24-9-7-14-4-1-2-5-15(14)13-24/h1-2,4-5,16-18H,3,6-11,13H2,(H,23,27)/t16-,17-,18-/m0/s1
InChIKeyMVXFKQSPQCMUFM-BZSNNMDCSA-N
MW380.45 g/mol
LogP0.98
Rot. Bonds3

About (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46938705) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46938705
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1
InChIInChI=1S/C21H24N4O3/c22-12-17-6-3-8-25(17)21(28)18-10-16(20(27)23-18)11-19(26)24-9-7-14-4-1-2-5-15(14)13-24/h1-2,4-5,16-18H,3,6-11,13H2,(H,23,27)/t16-,17-,18-/m0/s1
InChIKeyMVXFKQSPQCMUFM-BZSNNMDCSA-N
XLogP0.98
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46938705) is (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is MVXFKQSPQCMUFM-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H24N4O3/c22-12-17-6-3-8-25(17)21(28)18-10-16(20(27)23-18)11-19(26)24-9-7-14-4-1-2-5-15(14)13-24/h1-2,4-5,16-18H,3,6-11,13H2,(H,23,27)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46938705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).