(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone

C21H17N3O7 — CID 163183715

IUPAC(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3CO)C23NC(=O)NC3=O)cc1
InChIInChI=1S/C21H17N3O7/c1-31-13-8-6-11(7-9-13)16(26)15-17(27)18(28)24(14-5-3-2-4-12(14)10-25)21(15)19(29)22-20(30)23-21/h2-9,25-26H,10H2,1H3,(H2,22,23,29,30)/b16-15-
InChIKeyYFYQOTJJPYUOOR-NXVVXOECSA-N
MW423.38 g/mol
LogP0.61
Rot. Bonds4

About (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone

(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone (PubChem CID 163183715) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone.

Molecular Properties

Compound Name(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone
PubChem CID163183715
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3CO)C23NC(=O)NC3=O)cc1
InChIInChI=1S/C21H17N3O7/c1-31-13-8-6-11(7-9-13)16(26)15-17(27)18(28)24(14-5-3-2-4-12(14)10-25)21(15)19(29)22-20(30)23-21/h2-9,25-26H,10H2,1H3,(H2,22,23,29,30)/b16-15-
InChIKeyYFYQOTJJPYUOOR-NXVVXOECSA-N
XLogP0.61
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone?
The IUPAC name of (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone (CID 163183715) is (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone.
What is the SMILES notation for (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone?
The canonical SMILES for (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3CO)C23NC(=O)NC3=O)cc1.
What is the InChIKey of (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone?
The InChIKey is YFYQOTJJPYUOOR-NXVVXOECSA-N. The full InChI is InChI=1S/C21H17N3O7/c1-31-13-8-6-11(7-9-13)16(26)15-17(27)18(28)24(14-5-3-2-4-12(14)10-25)21(15)19(29)22-20(30)23-21/h2-9,25-26H,10H2,1H3,(H2,22,23,29,30)/b16-15-.
What are the key properties of (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone?
(9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone has a molecular weight of 423.38 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[hydroxy-(4-methoxyphenyl)methylidene]-6-[2-(hydroxymethyl)phenyl]-1,3,6-triazaspiro[4.4]nonane-2,4,7,8-tetrone is sourced from PubChem (CID 163183715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).