(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H15N3O5 — CID 126385015

IUPAC(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1
InChIInChI=1S/C14H15N3O5/c1-14-6-5-7(22-14)10(13(19)20)11(14)12(18)15-8-3-4-9(21-2)17-16-8/h3-7,10-11H,1-2H3,(H,19,20)(H,15,16,18)/t7-,10-,11+,14-/m1/s1
InChIKeyNBQZBHRLHDNTRD-BKWHQTBESA-N
MW305.29 g/mol
LogP0.47
Rot. Bonds4

About (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126385015) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126385015
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1
InChIInChI=1S/C14H15N3O5/c1-14-6-5-7(22-14)10(13(19)20)11(14)12(18)15-8-3-4-9(21-2)17-16-8/h3-7,10-11H,1-2H3,(H,19,20)(H,15,16,18)/t7-,10-,11+,14-/m1/s1
InChIKeyNBQZBHRLHDNTRD-BKWHQTBESA-N
XLogP0.47
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6411803
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126386586
(1R,2S,3R,4R)-4-methyl-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385375
(1R,2S,3S,4R)-3-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126380543
(1R,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126384852
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381480
(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126389795
(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374965
(6-methoxypyridazin-3-yl)carbamic acid
CID 68896091
(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385870
(1R,2S,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385866

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126385015) is (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NBQZBHRLHDNTRD-BKWHQTBESA-N. The full InChI is InChI=1S/C14H15N3O5/c1-14-6-5-7(22-14)10(13(19)20)11(14)12(18)15-8-3-4-9(21-2)17-16-8/h3-7,10-11H,1-2H3,(H,19,20)(H,15,16,18)/t7-,10-,11+,14-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126385015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).