2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide

C22H22N2O4 — CID 87413083

IUPAC2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2ccn(CCCOc3cccc4c3CCC4)c(=O)c2c1
InChIInChI=1S/C22H22N2O4/c25-21(23-27)17-9-8-16-10-12-24(22(26)19(16)14-17)11-3-13-28-20-7-2-5-15-4-1-6-18(15)20/h2,5,7-10,12,14,27H,1,3-4,6,11,13H2,(H,23,25)
InChIKeyDHYDBJLSYCZZLG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.08
Rot. Bonds6

About 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide

2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide (PubChem CID 87413083) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
PubChem CID87413083
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2ccn(CCCOc3cccc4c3CCC4)c(=O)c2c1
InChIInChI=1S/C22H22N2O4/c25-21(23-27)17-9-8-16-10-12-24(22(26)19(16)14-17)11-3-13-28-20-7-2-5-15-4-1-6-18(15)20/h2,5,7-10,12,14,27H,1,3-4,6,11,13H2,(H,23,25)
InChIKeyDHYDBJLSYCZZLG-UHFFFAOYSA-N
XLogP3.08
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
The IUPAC name of 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide (CID 87413083) is 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide.
What is the SMILES notation for 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
The canonical SMILES for 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide is O=C(NO)c1ccc2ccn(CCCOc3cccc4c3CCC4)c(=O)c2c1.
What is the InChIKey of 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
The InChIKey is DHYDBJLSYCZZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21(23-27)17-9-8-16-10-12-24(22(26)19(16)14-17)11-3-13-28-20-7-2-5-15-4-1-6-18(15)20/h2,5,7-10,12,14,27H,1,3-4,6,11,13H2,(H,23,25).
What are the key properties of 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide is sourced from PubChem (CID 87413083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).