cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate

C27H30N4O6 — CID 68892834

IUPACcyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cnccc2C)c1=O
InChIInChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-21-16-28-15-14-18(21)2)22(23(30-31)19-10-6-4-7-11-19)26(33)35-17-36-27(34)37-20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,29H,3,5,8-9,12-13,17H2,1-2H3
InChIKeySVINEOXRWZEKBM-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.98
Rot. Bonds8

About cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate

cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (PubChem CID 68892834) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.

Molecular Properties

Compound Namecyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
PubChem CID68892834
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Namecyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cnccc2C)c1=O
InChIInChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-21-16-28-15-14-18(21)2)22(23(30-31)19-10-6-4-7-11-19)26(33)35-17-36-27(34)37-20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,29H,3,5,8-9,12-13,17H2,1-2H3
InChIKeySVINEOXRWZEKBM-UHFFFAOYSA-N
XLogP4.98
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 68897361
acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11676167
cyclohexyloxycarbonyloxymethyl 1-ethyl-3-(4-fluorophenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 68893658
cyclohexyloxycarbonyloxymethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
CID 68894674
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-5-(isoquinolin-4-ylamino)-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11570346
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11634821
ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11653739
[2-(dimethylamino)-2-oxoethyl] 1-ethyl-6-oxo-3-phenyl-5-(quinolin-5-ylamino)pyridazine-4-carboxylate
CID 11525687
5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-2-carboxylic acid
CID 67108643
5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
5-acetyl-4-(2,5-dimethoxyanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 10069141
5-acetyl-4-(2,6-difluoroanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 69154568

Frequently Asked Questions

What is the IUPAC name of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The IUPAC name of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate (CID 68892834) is cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate.
What is the SMILES notation for cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The canonical SMILES for cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is CCn1nc(-c2ccccc2)c(C(=O)OCOC(=O)OC2CCCCC2)c(Nc2cnccc2C)c1=O.
What is the InChIKey of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
The InChIKey is SVINEOXRWZEKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-3-31-25(32)24(29-21-16-28-15-14-18(21)2)22(23(30-31)19-10-6-4-7-11-19)26(33)35-17-36-27(34)37-20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,29H,3,5,8-9,12-13,17H2,1-2H3.
What are the key properties of cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate?
cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxycarbonyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 68892834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).