6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C25H27N5O3 — CID 10095044

IUPAC6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCOc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIInChI=1S/C25H27N5O3/c1-18-22-23(19-8-4-3-5-9-19)26-30(25(31)24(22)27-33-18)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)32-2/h3-11H,12-17H2,1-2H3
InChIKeyVBMWRWYJANTSGH-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.19
Rot. Bonds6

About 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 10095044) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID10095044
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCOc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIInChI=1S/C25H27N5O3/c1-18-22-23(19-8-4-3-5-9-19)26-30(25(31)24(22)27-33-18)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)32-2/h3-11H,12-17H2,1-2H3
InChIKeyVBMWRWYJANTSGH-UHFFFAOYSA-N
XLogP3.19
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Gsk481
CID 90351311
5-(3-Methoxyphenyl)isoxazol-3-yl morpholin-4-yl ketone
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3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 660070
Benzo[d]isoxazole-3-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 11740508
5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide
CID 118564393
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093741
1-Benzhydryl-4-{[5-(3-methoxyphenyl)isoxazol-3-yl]carbonyl}piperazine
CID 3241945
[5-(3-Chlorophenyl)-3-isoxazolyl]-[4-(2-methoxyphenyl)-1-piperazinyl]methanone
CID 3242202
1-(4-Fluorophenyl)-4-{[5-(2-methoxyphenyl)isoxazol-3-yl]carbonyl}piperazine
CID 3245614
(5-(4-Chlorophenyl)isoxazol-3-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 3245625
5-(4-Bromophenyl)isoxazol-3-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 5307350
6-[2-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 10254556

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 10095044) is 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1.
What is the InChIKey of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is VBMWRWYJANTSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-22-23(19-8-4-3-5-9-19)26-30(25(31)24(22)27-33-18)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)32-2/h3-11H,12-17H2,1-2H3.
What are the key properties of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 445.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 10095044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).