6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C25H26ClN5O3 — CID 10254556

IUPAC6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIInChI=1S/C25H26ClN5O3/c1-17-22-23(18-6-4-3-5-7-18)27-31(25(32)24(22)28-34-17)15-12-29-10-13-30(14-11-29)20-16-19(26)8-9-21(20)33-2/h3-9,16H,10-15H2,1-2H3
InChIKeyNEOHSJQWGLMTFM-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.84
Rot. Bonds6

About 6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 10254556) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 6-[2-[4-(5-chloro-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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID10254556
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIInChI=1S/C25H26ClN5O3/c1-17-22-23(18-6-4-3-5-7-18)27-31(25(32)24(22)28-34-17)15-12-29-10-13-30(14-11-29)20-16-19(26)8-9-21(20)33-2/h3-9,16H,10-15H2,1-2H3
InChIKeyNEOHSJQWGLMTFM-UHFFFAOYSA-N
XLogP3.84
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(5-chloro-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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 10254556) is 6-[2-[4-(5-chloro-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-(5-chloro-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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is COc1ccc(Cl)cc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1.
What is the InChIKey of 6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is NEOHSJQWGLMTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-17-22-23(18-6-4-3-5-7-18)27-31(25(32)24(22)28-34-17)15-12-29-10-13-30(14-11-29)20-16-19(26)8-9-21(20)33-2/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 479.97 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 10254556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).