2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid

C24H25N5O7 — CID 69161797

IUPAC2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
SMILESCOc1cccc(-c2cc(N(C)CC(=O)O)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C24H25N5O7/c1-26(15-23(30)31)22-14-19(16-4-3-5-18(12-16)35-2)25-28(24(22)32)21-13-17(6-7-20(21)29(33)34)27-8-10-36-11-9-27/h3-7,12-14H,8-11,15H2,1-2H3,(H,30,31)
InChIKeyYNPRKJAOVVUZTE-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.17
Rot. Bonds8

About 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid

2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid (PubChem CID 69161797) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
PubChem CID69161797
Molecular FormulaC24H25N5O7
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Name2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
SMILESCOc1cccc(-c2cc(N(C)CC(=O)O)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C24H25N5O7/c1-26(15-23(30)31)22-14-19(16-4-3-5-18(12-16)35-2)25-28(24(22)32)21-13-17(6-7-20(21)29(33)34)27-8-10-36-11-9-27/h3-7,12-14H,8-11,15H2,1-2H3,(H,30,31)
InChIKeyYNPRKJAOVVUZTE-UHFFFAOYSA-N
XLogP2.17
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69161417
2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162237
6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
CID 69180398
6-(3-methoxyphenyl)-N-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxamide
CID 69162734
carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 91062694
2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 69161261
2-(2-amino-5-morpholin-4-ylphenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162233
4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160744
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one
CID 69160542
4-ethyl-6-(3-methoxyphenyl)-5-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160217
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one
CID 69162212

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid (CID 69161797) is 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid is COc1cccc(-c2cc(N(C)CC(=O)O)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid?
The InChIKey is YNPRKJAOVVUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7/c1-26(15-23(30)31)22-14-19(16-4-3-5-18(12-16)35-2)25-28(24(22)32)21-13-17(6-7-20(21)29(33)34)27-8-10-36-11-9-27/h3-7,12-14H,8-11,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid?
2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid has a molecular weight of 495.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 69161797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).