3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide

C23H31N5O6 — CID 145227804

IUPAC3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide
SMILESCCCCCC(CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)nnc2OC)c1
InChIInChI=1S/C23H31N5O6/c1-4-5-6-8-18(13-28(32)15-29)22(31)25-14-24-21(30)17-10-7-9-16(11-17)19-12-20(33-2)26-27-23(19)34-3/h7,9-12,15,18,32H,4-6,8,13-14H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyOYRYVUXUXOPILW-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.01
Rot. Bonds14

About 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide

3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide (PubChem CID 145227804) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide
PubChem CID145227804
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide
SMILESCCCCCC(CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)nnc2OC)c1
InChIInChI=1S/C23H31N5O6/c1-4-5-6-8-18(13-28(32)15-29)22(31)25-14-24-21(30)17-10-7-9-16(11-17)19-12-20(33-2)26-27-23(19)34-3/h7,9-12,15,18,32H,4-6,8,13-14H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyOYRYVUXUXOPILW-UHFFFAOYSA-N
XLogP2.01
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(4-methylpyrazol-1-yl)benzamide
CID 145227824
2-fluoro-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-3-(3-methoxyphenyl)benzamide
CID 154505330
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118225857
2-[3-[5-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]propanoic acid
CID 118225719
5-(3-ethylphenyl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 144883941
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
CID 145227985
5-[5-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methoxybenzoic acid
CID 118226239
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(1-methylindazol-6-yl)furan-2-carboxamide
CID 118225800
5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 159180945
1-benzofuran-2-yl N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]carbamate
CID 88849206

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide?
The IUPAC name of 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide (CID 145227804) is 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide.
What is the SMILES notation for 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide?
The canonical SMILES for 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide is CCCCCC(CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)nnc2OC)c1.
What is the InChIKey of 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide?
The InChIKey is OYRYVUXUXOPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-4-5-6-8-18(13-28(32)15-29)22(31)25-14-24-21(30)17-10-7-9-16(11-17)19-12-20(33-2)26-27-23(19)34-3/h7,9-12,15,18,32H,4-6,8,13-14H2,1-3H3,(H,24,30)(H,25,31).
What are the key properties of 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide?
3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide has a molecular weight of 473.53 g/mol, XLogP of 2.01, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethoxypyridazin-4-yl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]benzamide is sourced from PubChem (CID 145227804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).