ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C21H24N2O4 — CID 130276879

IUPACethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3cc(CCC(C)(C)C)ccc3oc2nc1N
InChIInChI=1S/C21H24N2O4/c1-5-26-20(25)15-11-14-17(24)13-10-12(8-9-21(2,3)4)6-7-16(13)27-19(14)23-18(15)22/h6-7,10-11H,5,8-9H2,1-4H3,(H2,22,23)
InChIKeySYBPHNUSIHPYBQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate

ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 130276879) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID130276879
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3cc(CCC(C)(C)C)ccc3oc2nc1N
InChIInChI=1S/C21H24N2O4/c1-5-26-20(25)15-11-14-17(24)13-10-12(8-9-21(2,3)4)6-7-16(13)27-19(14)23-18(15)22/h6-7,10-11H,5,8-9H2,1-4H3,(H2,22,23)
InChIKeySYBPHNUSIHPYBQ-UHFFFAOYSA-N
XLogP4.08
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12540577
ethyl 2-amino-7-cyclohexyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275109
2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70514893
ethyl 2-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275317
benzyl 7-ethyl-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747356
3-acetyl-2-amino-7-methylchromeno[2,3-b]pyridin-5-one
CID 160866226
ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 13335329
ethyl 2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
CID 20563035
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
CID 101282936
2-amino-3-(aminomethyl)-7-methylchromeno[2,3-b]pyridin-5-one
CID 142908472
2-amino-N-benzyl-5-oxochromeno[2,3-b]pyridine-3-carboxamide
CID 4914849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 130276879) is ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(=O)c3cc(CCC(C)(C)C)ccc3oc2nc1N.
What is the InChIKey of ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is SYBPHNUSIHPYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-5-26-20(25)15-11-14-17(24)13-10-12(8-9-21(2,3)4)6-7-16(13)27-19(14)23-18(15)22/h6-7,10-11H,5,8-9H2,1-4H3,(H2,22,23).
What are the key properties of ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 130276879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).