4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

C27H29N3O5 — CID 163280306

IUPAC4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)c1ccc(C(=O)NO)cc1.O=C1NC(=O)c2ccc(N3CCOCC3)c3cccc1c23
InChIInChI=1S/C16H14N2O3.C11H15NO2/c19-15-11-3-1-2-10-13(18-6-8-21-9-7-18)5-4-12(14(10)11)16(20)17-15;1-11(2,3)9-6-4-8(5-7-9)10(13)12-14/h1-5H,6-9H2,(H,17,19,20);4-7,14H,1-3H3,(H,12,13)
InChIKeyILKSSAZWWOENOK-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.66
Rot. Bonds2

About 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 163280306) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID163280306
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)c1ccc(C(=O)NO)cc1.O=C1NC(=O)c2ccc(N3CCOCC3)c3cccc1c23
InChIInChI=1S/C16H14N2O3.C11H15NO2/c19-15-11-3-1-2-10-13(18-6-8-21-9-7-18)5-4-12(14(10)11)16(20)17-15;1-11(2,3)9-6-4-8(5-7-9)10(13)12-14/h1-5H,6-9H2,(H,17,19,20);4-7,14H,1-3H3,(H,12,13)
InChIKeyILKSSAZWWOENOK-UHFFFAOYSA-N
XLogP3.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.66
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23731504
2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 3941057
3-hydroxy-7-morpholin-4-yl-2-phenylphenalen-1-one
CID 3650174
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 55879660
6-morpholin-4-yl-2-phenylphenalene-1,3-dione
CID 3607848
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 167470890
6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione
CID 164793560
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
CID 5194188
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 163280306) is 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is CC(C)(C)c1ccc(C(=O)NO)cc1.O=C1NC(=O)c2ccc(N3CCOCC3)c3cccc1c23.
What is the InChIKey of 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is ILKSSAZWWOENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.C11H15NO2/c19-15-11-3-1-2-10-13(18-6-8-21-9-7-18)5-4-12(14(10)11)16(20)17-15;1-11(2,3)9-6-4-8(5-7-9)10(13)12-14/h1-5H,6-9H2,(H,17,19,20);4-7,14H,1-3H3,(H,12,13).
What are the key properties of 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 475.55 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-hydroxybenzamide;6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 163280306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).