2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide

C20H21N3O3 — CID 136717930

IUPAC2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIInChI=1S/C20H21N3O3/c24-17-8-2-1-6-15(17)20(26)22-21-12-14-11-13-5-3-9-23-10-4-7-16(18(13)23)19(14)25/h1-2,6,8,11-12,24-25H,3-5,7,9-10H2,(H,22,26)/b21-12-
InChIKeyXRPDZGHUTLBFJI-MTJSOVHGSA-N
MW351.41 g/mol
LogP2.56
Rot. Bonds3

About 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide

2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide (PubChem CID 136717930) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
PubChem CID136717930
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIInChI=1S/C20H21N3O3/c24-17-8-2-1-6-15(17)20(26)22-21-12-14-11-13-5-3-9-23-10-4-7-16(18(13)23)19(14)25/h1-2,6,8,11-12,24-25H,3-5,7,9-10H2,(H,22,26)/b21-12-
InChIKeyXRPDZGHUTLBFJI-MTJSOVHGSA-N
XLogP2.56
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea
CID 137119435
methyl 3-[2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]hydrazinyl]thiophene-2-carboxylate
CID 4001786
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
7-(furan-2-ylmethyliminomethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 136714950
2-hydroxy-N-[(E)-(2-hydroxy-5-nitrosophenyl)methylideneamino]benzamide
CID 136502811
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-hydroxybenzamide
CID 5419171
N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide
CID 177468349
N-[(E)-(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135569410
N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 674709
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135641867
N-[(E)-(3-fluoro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135959957
2-hydroxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6898847

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide (CID 136717930) is 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide is O=C(N/N=C\c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide?
The InChIKey is XRPDZGHUTLBFJI-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-17-8-2-1-6-15(17)20(26)22-21-12-14-11-13-5-3-9-23-10-4-7-16(18(13)23)19(14)25/h1-2,6,8,11-12,24-25H,3-5,7,9-10H2,(H,22,26)/b21-12-.
What are the key properties of 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide?
2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide has a molecular weight of 351.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide is sourced from PubChem (CID 136717930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).