3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one

C26H22N6O5 — CID 69162231

IUPAC3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3[N+](=O)[O-])c(=O)c3cnccc23)c1
InChIInChI=1S/C26H22N6O5/c1-16-9-17(24-14-28-15-37-24)11-18(10-16)25-20-5-7-27-13-21(20)26(34)31(30-25)23-12-19(29-6-2-8-33)3-4-22(23)32(35)36/h3-5,7,9-15,29,33H,2,6,8H2,1H3
InChIKeyALMAAYMNJWGKAW-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.11
Rot. Bonds8

About 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one

3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one (PubChem CID 69162231) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one
PubChem CID69162231
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3[N+](=O)[O-])c(=O)c3cnccc23)c1
InChIInChI=1S/C26H22N6O5/c1-16-9-17(24-14-28-15-37-24)11-18(10-16)25-20-5-7-27-13-21(20)26(34)31(30-25)23-12-19(29-6-2-8-33)3-4-22(23)32(35)36/h3-5,7,9-15,29,33H,2,6,8H2,1H3
InChIKeyALMAAYMNJWGKAW-UHFFFAOYSA-N
XLogP4.11
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one (CID 69162231) is 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3[N+](=O)[O-])c(=O)c3cnccc23)c1.
What is the InChIKey of 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one?
The InChIKey is ALMAAYMNJWGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O5/c1-16-9-17(24-14-28-15-37-24)11-18(10-16)25-20-5-7-27-13-21(20)26(34)31(30-25)23-12-19(29-6-2-8-33)3-4-22(23)32(35)36/h3-5,7,9-15,29,33H,2,6,8H2,1H3.
What are the key properties of 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one?
3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one has a molecular weight of 498.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 69162231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).