ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C21H21Cl2N3O5 — CID 121433514

IUPACethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(Cl)ccnc3Cl)ccc2C1=O
InChIInChI=1S/C21H21Cl2N3O5/c1-2-31-17(28)12-25-8-6-13-11-14(3-4-15(13)20(25)29)26(9-10-27)21(30)18-16(22)5-7-24-19(18)23/h3-5,7,11,27H,2,6,8-10,12H2,1H3
InChIKeyCYTLTQKXBAFCSX-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 121433514) has the molecular formula C21H21Cl2N3O5 and a molecular weight of 466.32 g/mol. Its IUPAC name is ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID121433514
Molecular FormulaC21H21Cl2N3O5
Molecular Weight466.32 g/mol
Exact Mass465.09
IUPAC Nameethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(Cl)ccnc3Cl)ccc2C1=O
InChIInChI=1S/C21H21Cl2N3O5/c1-2-31-17(28)12-25-8-6-13-11-14(3-4-15(13)20(25)29)26(9-10-27)21(30)18-16(22)5-7-24-19(18)23/h3-5,7,11,27H,2,6,8-10,12H2,1H3
InChIKeyCYTLTQKXBAFCSX-UHFFFAOYSA-N
XLogP2.59
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 121433514) is ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(N(CCO)C(=O)c3c(Cl)ccnc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is CYTLTQKXBAFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5/c1-2-31-17(28)12-25-8-6-13-11-14(3-4-15(13)20(25)29)26(9-10-27)21(30)18-16(22)5-7-24-19(18)23/h3-5,7,11,27H,2,6,8-10,12H2,1H3.
What are the key properties of ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 466.32 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(2,4-dichloropyridine-3-carbonyl)-(2-hydroxyethyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 121433514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).