ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate

C21H25N3O5 — CID 8555696

IUPACethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)C1
InChIInChI=1S/C21H25N3O5/c1-4-29-21(27)15-6-5-11-23(13-15)20(26)19-17(28-3)12-18(25)24(22-19)16-9-7-14(2)8-10-16/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1
InChIKeyPETTZJMSNZGIJW-OAHLLOKOSA-N
MW399.45 g/mol
LogP1.96
Rot. Bonds5

About ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 8555696) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
PubChem CID8555696
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)C1
InChIInChI=1S/C21H25N3O5/c1-4-29-21(27)15-6-5-11-23(13-15)20(26)19-17(28-3)12-18(25)24(22-19)16-9-7-14(2)8-10-16/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1
InChIKeyPETTZJMSNZGIJW-OAHLLOKOSA-N
XLogP1.96
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-methoxy-6-oxo-1-phenylpyridazine-3-carbonyl)piperidine-4-carboxylate
CID 8553233
ethyl 1-[4-benzyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004732
ethyl (3R)-1-[2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93160190
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233
ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005948
ethyl 1-[4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005201
ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3951552
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate (CID 8555696) is ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)C1.
What is the InChIKey of ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is PETTZJMSNZGIJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-29-21(27)15-6-5-11-23(13-15)20(26)19-17(28-3)12-18(25)24(22-19)16-9-7-14(2)8-10-16/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 8555696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).