6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one

C26H30N4O6 — CID 154693293

IUPAC6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one
SMILESCCOCCCOCCOc1ccc(COC2C=Cc3nc(-c4ccc(=O)n(C)n4)oc3C=C2)nc1
InChIInChI=1S/C26H30N4O6/c1-3-32-13-4-14-33-15-16-34-21-6-5-19(27-17-21)18-35-20-7-9-22-24(11-8-20)36-26(28-22)23-10-12-25(31)30(2)29-23/h5-12,17,20H,3-4,13-16,18H2,1-2H3
InChIKeyGCLMWEKFAAVEJU-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.28
Rot. Bonds13

About 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one

6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one (PubChem CID 154693293) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one
PubChem CID154693293
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one
SMILESCCOCCCOCCOc1ccc(COC2C=Cc3nc(-c4ccc(=O)n(C)n4)oc3C=C2)nc1
InChIInChI=1S/C26H30N4O6/c1-3-32-13-4-14-33-15-16-34-21-6-5-19(27-17-21)18-35-20-7-9-22-24(11-8-20)36-26(28-22)23-10-12-25(31)30(2)29-23/h5-12,17,20H,3-4,13-16,18H2,1-2H3
InChIKeyGCLMWEKFAAVEJU-UHFFFAOYSA-N
XLogP3.28
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
CID 155091413
tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate
CID 155074537
[5-(2-ethoxyethoxy)-2-pyridinyl]methanol
CID 23467162
N-[[5-(3-ethoxypropoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 79794906
2-bromo-5-(3-ethoxypropoxy)pyridine
CID 103816245
6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
CID 7660164
6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one
CID 53363621
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155090647
2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid
CID 155090681
[5-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]methyl acetate
CID 122423779
[5-(2-propoxyethoxy)-2-pyridinyl]methanamine
CID 115487193
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
CID 165414344

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one (CID 154693293) is 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one is CCOCCCOCCOc1ccc(COC2C=Cc3nc(-c4ccc(=O)n(C)n4)oc3C=C2)nc1.
What is the InChIKey of 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one?
The InChIKey is GCLMWEKFAAVEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-3-32-13-4-14-33-15-16-34-21-6-5-19(27-17-21)18-35-20-7-9-22-24(11-8-20)36-26(28-22)23-10-12-25(31)30(2)29-23/h5-12,17,20H,3-4,13-16,18H2,1-2H3.
What are the key properties of 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one?
6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one has a molecular weight of 494.55 g/mol, XLogP of 3.28, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[5-[2-(3-ethoxypropoxy)ethoxy]-2-pyridinyl]methoxy]-6H-cyclohepta[d][1,3]oxazol-2-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 154693293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).