cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid

C18H19N3O4 — CID 120676410

IUPACcis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H19N3O4/c22-16-9-8-15(20-21(16)11-12-4-2-1-3-5-12)17(23)19-14-7-6-13(10-14)18(24)25/h1-5,8-9,13-14H,6-7,10-11H2,(H,19,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyBQUJCMDPXYDCGH-UONOGXRCSA-N
MW341.37 g/mol
LogP1.27
Rot. Bonds5

About cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120676410) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120676410
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namecis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H19N3O4/c22-16-9-8-15(20-21(16)11-12-4-2-1-3-5-12)17(23)19-14-7-6-13(10-14)18(24)25/h1-5,8-9,13-14H,6-7,10-11H2,(H,19,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyBQUJCMDPXYDCGH-UONOGXRCSA-N
XLogP1.27
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-4-[(6-oxo-1H-pyridazine-3-carbonyl)amino]butanoic acid
CID 110671639
4-[[1-[(4-Fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229584
cis-(1S,3R)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675583
cis-(1S,3R)-3-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676595
cis-(1S,3R)-3-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677024
cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677888
cis-(1R,3S)-3-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678701
cis-(1R,3S)-3-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679061
cis-(1R,2S)-2-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 121894679
3-[[1-[(4-Fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 121987872
3-[(1-Benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 45461371
trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 70143189

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120676410) is cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is BQUJCMDPXYDCGH-UONOGXRCSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-16-9-8-15(20-21(16)11-12-4-2-1-3-5-12)17(23)19-14-7-6-13(10-14)18(24)25/h1-5,8-9,13-14H,6-7,10-11H2,(H,19,23)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).