(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile

C17H22N4O2 — CID 141162437

IUPAC(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc2c(n1)CCC(NCC(=O)N1CCC[C@H]1C#N)C2
InChIInChI=1S/C17H22N4O2/c1-23-16-7-4-12-9-13(5-6-15(12)20-16)19-11-17(22)21-8-2-3-14(21)10-18/h4,7,13-14,19H,2-3,5-6,8-9,11H2,1H3/t13?,14-/m0/s1
InChIKeyMUZJDBCXQCYXAJ-KZUDCZAMSA-N
MW314.39 g/mol
LogP1.05
Rot. Bonds4

About (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 141162437) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID141162437
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc2c(n1)CCC(NCC(=O)N1CCC[C@H]1C#N)C2
InChIInChI=1S/C17H22N4O2/c1-23-16-7-4-12-9-13(5-6-15(12)20-16)19-11-17(22)21-8-2-3-14(21)10-18/h4,7,13-14,19H,2-3,5-6,8-9,11H2,1H3/t13?,14-/m0/s1
InChIKeyMUZJDBCXQCYXAJ-KZUDCZAMSA-N
XLogP1.05
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 141162437) is (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile is COc1ccc2c(n1)CCC(NCC(=O)N1CCC[C@H]1C#N)C2.
What is the InChIKey of (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is MUZJDBCXQCYXAJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-16-7-4-12-9-13(5-6-15(12)20-16)19-11-17(22)21-8-2-3-14(21)10-18/h4,7,13-14,19H,2-3,5-6,8-9,11H2,1H3/t13?,14-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 141162437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).