carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate

C23H21N5O8 — CID 91062694

IUPACcarbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)OC(N)=O)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C23H21N5O8/c1-34-16-4-2-3-14(11-16)18-13-17(22(30)36-23(24)31)21(29)27(25-18)20-12-15(5-6-19(20)28(32)33)26-7-9-35-10-8-26/h2-6,11-13H,7-10H2,1H3,(H2,24,31)
InChIKeyRTDXPOYEVYMDIJ-UHFFFAOYSA-N
MW495.45 g/mol
LogP1.89
Rot. Bonds6

About carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate

carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 91062694) has the molecular formula C23H21N5O8 and a molecular weight of 495.45 g/mol. Its IUPAC name is carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Namecarbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
PubChem CID91062694
Molecular FormulaC23H21N5O8
Molecular Weight495.45 g/mol
Exact Mass495.14
IUPAC Namecarbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)OC(N)=O)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C23H21N5O8/c1-34-16-4-2-3-14(11-16)18-13-17(22(30)36-23(24)31)21(29)27(25-18)20-12-15(5-6-19(20)28(32)33)26-7-9-35-10-8-26/h2-6,11-13H,7-10H2,1H3,(H2,24,31)
InChIKeyRTDXPOYEVYMDIJ-UHFFFAOYSA-N
XLogP1.89
TPSA169.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 69161261
6-(3-methoxyphenyl)-N-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxamide
CID 69162734
4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160744
2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
CID 69161797
6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
CID 69180398
4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69161417
4-ethyl-6-(3-methoxyphenyl)-5-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160217
2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162237
2-(2-amino-5-morpholin-4-ylphenyl)-6-(3-methoxyphenyl)-4-propan-2-ylpyridazin-3-one
CID 69161665
2-(2-amino-5-morpholin-4-ylphenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162233
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate (CID 91062694) is carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate is COc1cccc(-c2cc(C(=O)OC(N)=O)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is RTDXPOYEVYMDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O8/c1-34-16-4-2-3-14(11-16)18-13-17(22(30)36-23(24)31)21(29)27(25-18)20-12-15(5-6-19(20)28(32)33)26-7-9-35-10-8-26/h2-6,11-13H,7-10H2,1H3,(H2,24,31).
What are the key properties of carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?
carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 91062694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).