4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one

C25H29N5O6 — CID 69161417

IUPAC4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
SMILESCOc1cccc(-c2cc(N(C)CCCO)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C25H29N5O6/c1-27(9-4-12-31)24-17-21(18-5-3-6-20(15-18)35-2)26-29(25(24)32)23-16-19(7-8-22(23)30(33)34)28-10-13-36-14-11-28/h3,5-8,15-17,31H,4,9-14H2,1-2H3
InChIKeyITQNRISJOXYSTQ-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.47
Rot. Bonds9

About 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one

4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one (PubChem CID 69161417) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
PubChem CID69161417
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
SMILESCOc1cccc(-c2cc(N(C)CCCO)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C25H29N5O6/c1-27(9-4-12-31)24-17-21(18-5-3-6-20(15-18)35-2)26-29(25(24)32)23-16-19(7-8-22(23)30(33)34)28-10-13-36-14-11-28/h3,5-8,15-17,31H,4,9-14H2,1-2H3
InChIKeyITQNRISJOXYSTQ-UHFFFAOYSA-N
XLogP2.47
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.47
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

2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
CID 69161797
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
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
carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 91062694
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrophenyl]pyridazin-3-one
CID 69160542
2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 69161261
4-ethyl-6-(3-methoxyphenyl)-5-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160217
4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)-2-[2-nitro-5-(1,3-thiazol-2-yl)phenyl]pyridazin-3-one
CID 69162212
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one (CID 69161417) is 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one is COc1cccc(-c2cc(N(C)CCCO)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
The InChIKey is ITQNRISJOXYSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-27(9-4-12-31)24-17-21(18-5-3-6-20(15-18)35-2)26-29(25(24)32)23-16-19(7-8-22(23)30(33)34)28-10-13-36-14-11-28/h3,5-8,15-17,31H,4,9-14H2,1-2H3.
What are the key properties of 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one has a molecular weight of 495.54 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 69161417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).