ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate

C23H24N2O4 — CID 175263210

IUPACethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(OC(=O)C(C)(C)C)c(N)c3ccccc23)nc1
InChIInChI=1S/C23H24N2O4/c1-5-28-21(26)14-10-11-18(25-13-14)17-12-19(29-22(27)23(2,3)4)20(24)16-9-7-6-8-15(16)17/h6-13H,5,24H2,1-4H3
InChIKeyZESRWDRUNRNUDL-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.61
Rot. Bonds4

About ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate

ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate (PubChem CID 175263210) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate
PubChem CID175263210
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(OC(=O)C(C)(C)C)c(N)c3ccccc23)nc1
InChIInChI=1S/C23H24N2O4/c1-5-28-21(26)14-10-11-18(25-13-14)17-12-19(29-22(27)23(2,3)4)20(24)16-9-7-6-8-15(16)17/h6-13H,5,24H2,1-4H3
InChIKeyZESRWDRUNRNUDL-UHFFFAOYSA-N
XLogP4.61
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate (CID 175263210) is ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2cc(OC(=O)C(C)(C)C)c(N)c3ccccc23)nc1.
What is the InChIKey of ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate?
The InChIKey is ZESRWDRUNRNUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-5-28-21(26)14-10-11-18(25-13-14)17-12-19(29-22(27)23(2,3)4)20(24)16-9-7-6-8-15(16)17/h6-13H,5,24H2,1-4H3.
What are the key properties of ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-amino-3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 175263210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).