2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid

C16H19N3O3 — CID 117099647

IUPAC2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2CCCC#N
InChIInChI=1S/C16H19N3O3/c1-18(11-16(21)22)13-5-6-14-12(10-13)4-7-15(20)19(14)9-3-2-8-17/h5-6,10H,2-4,7,9,11H2,1H3,(H,21,22)
InChIKeyRKUZGPCOKWGHAA-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.79
Rot. Bonds6

About 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid

2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid (PubChem CID 117099647) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
PubChem CID117099647
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2CCCC#N
InChIInChI=1S/C16H19N3O3/c1-18(11-16(21)22)13-5-6-14-12(10-13)4-7-15(20)19(14)9-3-2-8-17/h5-6,10H,2-4,7,9,11H2,1H3,(H,21,22)
InChIKeyRKUZGPCOKWGHAA-UHFFFAOYSA-N
XLogP1.79
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid (CID 117099647) is 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2CCCC#N.
What is the InChIKey of 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
The InChIKey is RKUZGPCOKWGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18(11-16(21)22)13-5-6-14-12(10-13)4-7-15(20)19(14)9-3-2-8-17/h5-6,10H,2-4,7,9,11H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid has a molecular weight of 301.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 117099647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).