3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid

C20H25N3O6 — CID 122445440

IUPAC3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(=O)n(Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)21-10-5-11-28-16-8-9-17(24)23(22-16)13-14-6-4-7-15(12-14)18(25)26/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,21,27)(H,25,26)
InChIKeySQTBEYRUIUCPEL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.28
Rot. Bonds8

About 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid

3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid (PubChem CID 122445440) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid
PubChem CID122445440
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(=O)n(Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)21-10-5-11-28-16-8-9-17(24)23(22-16)13-14-6-4-7-15(12-14)18(25)26/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,21,27)(H,25,26)
InChIKeySQTBEYRUIUCPEL-UHFFFAOYSA-N
XLogP2.28
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 161247338
lithium 3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 122447248
methyl 3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3H-pyridazin-2-yl]methyl]benzoate
CID 145134314
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
CID 135154372
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160902443
tert-butyl N-[5-[1-benzyl-3-(3,4-dimethoxyphenyl)-6-oxopyridazin-4-yl]pentyl]carbamate
CID 101435495
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid (CID 122445440) is 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)NCCCOc1ccc(=O)n(Cc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The InChIKey is SQTBEYRUIUCPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)21-10-5-11-28-16-8-9-17(24)23(22-16)13-14-6-4-7-15(12-14)18(25)26/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,21,27)(H,25,26).
What are the key properties of 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid?
3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122445440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).