1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea

C19H22N4O5 — CID 18963973

IUPAC1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(CCOc1cccnc1)C2=O
InChIInChI=1S/C19H22N4O5/c20-19(25)23(26)9-11-27-15-3-4-17-14(12-15)5-7-22(18(17)24)8-10-28-16-2-1-6-21-13-16/h1-4,6,12-13,26H,5,7-11H2,(H2,20,25)
InChIKeyCYKSYZYZZHCCKV-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.31
Rot. Bonds8

About 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea

1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea (PubChem CID 18963973) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea
PubChem CID18963973
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea
SMILESNC(=O)N(O)CCOc1ccc2c(c1)CCN(CCOc1cccnc1)C2=O
InChIInChI=1S/C19H22N4O5/c20-19(25)23(26)9-11-27-15-3-4-17-14(12-15)5-7-22(18(17)24)8-10-28-16-2-1-6-21-13-16/h1-4,6,12-13,26H,5,7-11H2,(H2,20,25)
InChIKeyCYKSYZYZZHCCKV-UHFFFAOYSA-N
XLogP1.31
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea?
The IUPAC name of 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea (CID 18963973) is 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea.
What is the SMILES notation for 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea?
The canonical SMILES for 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea is NC(=O)N(O)CCOc1ccc2c(c1)CCN(CCOc1cccnc1)C2=O.
What is the InChIKey of 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea?
The InChIKey is CYKSYZYZZHCCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c20-19(25)23(26)9-11-27-15-3-4-17-14(12-15)5-7-22(18(17)24)8-10-28-16-2-1-6-21-13-16/h1-4,6,12-13,26H,5,7-11H2,(H2,20,25).
What are the key properties of 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea?
1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea has a molecular weight of 386.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[2-[[1-oxo-2-(2-pyridin-3-yloxyethyl)-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]urea is sourced from PubChem (CID 18963973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).