[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H18N4O7 — CID 46680788

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12
InChIInChI=1S/C20H18N4O7/c1-10-18-13(8-15(11-3-4-11)22-19(18)31-23-10)20(26)30-9-17(25)21-14-6-5-12(24(27)28)7-16(14)29-2/h5-8,11H,3-4,9H2,1-2H3,(H,21,25)
InChIKeySSQKFSCWIYHMPX-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.12
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46680788) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46680788
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12
InChIInChI=1S/C20H18N4O7/c1-10-18-13(8-15(11-3-4-11)22-19(18)31-23-10)20(26)30-9-17(25)21-14-6-5-12(24(27)28)7-16(14)29-2/h5-8,11H,3-4,9H2,1-2H3,(H,21,25)
InChIKeySSQKFSCWIYHMPX-UHFFFAOYSA-N
XLogP3.12
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46687465
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46687467
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(3,5-difluoroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776594
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681050
[2-(3-chloroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680882
[2-oxo-2-(4-phenylanilino)ethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681326
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676420
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531127
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46680788) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SSQKFSCWIYHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-10-18-13(8-15(11-3-4-11)22-19(18)31-23-10)20(26)30-9-17(25)21-14-6-5-12(24(27)28)7-16(14)29-2/h5-8,11H,3-4,9H2,1-2H3,(H,21,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 426.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46680788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).