2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid

C23H25N3O5 — CID 134084899

IUPAC2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccccn2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H25N3O5/c1-16(2)31-13-5-12-25-19-9-7-17(23(29)30)14-20(19)26(15-22(25)28)21(27)10-8-18-6-3-4-11-24-18/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3,(H,29,30)/b10-8+
InChIKeySAFQDIGQHBXVFF-CSKARUKUSA-N
MW423.47 g/mol
LogP2.99
Rot. Bonds8

About 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid

2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084899) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid
PubChem CID134084899
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccccn2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H25N3O5/c1-16(2)31-13-5-12-25-19-9-7-17(23(29)30)14-20(19)26(15-22(25)28)21(27)10-8-18-6-3-4-11-24-18/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3,(H,29,30)/b10-8+
InChIKeySAFQDIGQHBXVFF-CSKARUKUSA-N
XLogP2.99
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084894
1-butyl-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084866
2-oxo-1-(2-propan-2-yloxyethyl)-3H-indole-5-carboxylic acid
CID 102711222
4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084889
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
1-(2-methoxyethyl)-4-[2-(2-methoxyethylamino)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084825
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-(3-pyridin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645991
1-(2-aminopropyl)-4-methyl-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 117031201
1-(3-methoxypropyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711072

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid (CID 134084899) is 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid is CC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccccn2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid?
The InChIKey is SAFQDIGQHBXVFF-CSKARUKUSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16(2)31-13-5-12-25-19-9-7-17(23(29)30)14-20(19)26(15-22(25)28)21(27)10-8-18-6-3-4-11-24-18/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3,(H,29,30)/b10-8+.
What are the key properties of 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid?
2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).