1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C22H21N3O5 — CID 135815342

IUPAC1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(C(=O)/N=N/C(=O)c2ccc3c(O)n(CC4CCCO4)c(O)c3c2)cc1
InChIInChI=1S/C22H21N3O5/c1-13-4-6-14(7-5-13)19(26)23-24-20(27)15-8-9-17-18(11-15)22(29)25(21(17)28)12-16-3-2-10-30-16/h4-9,11,16,28-29H,2-3,10,12H2,1H3/b24-23+
InChIKeyXIVMNWFGLNQVAK-WCWDXBQESA-N
MW407.43 g/mol
LogP3.97
Rot. Bonds4

About 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 135815342) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID135815342
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(C(=O)/N=N/C(=O)c2ccc3c(O)n(CC4CCCO4)c(O)c3c2)cc1
InChIInChI=1S/C22H21N3O5/c1-13-4-6-14(7-5-13)19(26)23-24-20(27)15-8-9-17-18(11-15)22(29)25(21(17)28)12-16-3-2-10-30-16/h4-9,11,16,28-29H,2-3,10,12H2,1H3/b24-23+
InChIKeyXIVMNWFGLNQVAK-WCWDXBQESA-N
XLogP3.97
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-2-propyl-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1293875
N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135894110
[(2S)-2-[1,3-dihydroxy-5-[(E)-3-nitroso-3-oxoprop-1-enyl]isoindol-2-yl]-2-phenylethyl] benzoate
CID 136184413
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528
1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
CID 135735427
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
N'-benzoyl-2-tert-butyl-1,3-dioxoisoindole-5-carbohydrazide
CID 2227718
1,3-dihydroxy-N-oxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 135906529
[(2R)-2-[1,3-dihydroxy-5-[(E)-3-nitroso-3-oxoprop-1-enyl]isoindol-2-yl]-2-phenylethyl] benzoate
CID 136184414
1,3-dioxo-N'-(pyridin-3-ylcarbonyl)-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carbohydrazide
CID 4350901
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 135815342) is 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is Cc1ccc(C(=O)/N=N/C(=O)c2ccc3c(O)n(CC4CCCO4)c(O)c3c2)cc1.
What is the InChIKey of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is XIVMNWFGLNQVAK-WCWDXBQESA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-4-6-14(7-5-13)19(26)23-24-20(27)15-8-9-17-18(11-15)22(29)25(21(17)28)12-16-3-2-10-30-16/h4-9,11,16,28-29H,2-3,10,12H2,1H3/b24-23+.
What are the key properties of 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 135815342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).