(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate

C17H20N2O4 — CID 173286494

IUPAC(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
SMILESCC=C(CC)Oc1c(OC=O)c(=O)n(CC)c2cc(N)ccc12
InChIInChI=1S/C17H20N2O4/c1-4-12(5-2)23-15-13-8-7-11(18)9-14(13)19(6-3)17(21)16(15)22-10-20/h4,7-10H,5-6,18H2,1-3H3
InChIKeyJATNLHCQTWRETC-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.83
Rot. Bonds6

About (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate

(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate (PubChem CID 173286494) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate.

Molecular Properties

Compound Name(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
PubChem CID173286494
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
SMILESCC=C(CC)Oc1c(OC=O)c(=O)n(CC)c2cc(N)ccc12
InChIInChI=1S/C17H20N2O4/c1-4-12(5-2)23-15-13-8-7-11(18)9-14(13)19(6-3)17(21)16(15)22-10-20/h4,7-10H,5-6,18H2,1-3H3
InChIKeyJATNLHCQTWRETC-UHFFFAOYSA-N
XLogP2.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
The IUPAC name of (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate (CID 173286494) is (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate.
What is the SMILES notation for (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
The canonical SMILES for (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate is CC=C(CC)Oc1c(OC=O)c(=O)n(CC)c2cc(N)ccc12.
What is the InChIKey of (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
The InChIKey is JATNLHCQTWRETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-12(5-2)23-15-13-8-7-11(18)9-14(13)19(6-3)17(21)16(15)22-10-20/h4,7-10H,5-6,18H2,1-3H3.
What are the key properties of (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate has a molecular weight of 316.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate is sourced from PubChem (CID 173286494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).