(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide

C25H26N4O4 — CID 95064890

IUPAC(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCC[C@H](C(=O)Nc1cccc(C)c1C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C25H26N4O4/c1-6-20(24(30)26-19-9-7-8-14(2)15(19)3)29-25(31)23-21(16(4)33-28-23)22(27-29)17-10-12-18(32-5)13-11-17/h7-13,20H,6H2,1-5H3,(H,26,30)/t20-/m1/s1
InChIKeyOMZYCYQYJQGEAZ-HXUWFJFHSA-N
MW446.51 g/mol
LogP4.58
Rot. Bonds6

About (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide

(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide (PubChem CID 95064890) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
PubChem CID95064890
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCC[C@H](C(=O)Nc1cccc(C)c1C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C25H26N4O4/c1-6-20(24(30)26-19-9-7-8-14(2)15(19)3)29-25(31)23-21(16(4)33-28-23)22(27-29)17-10-12-18(32-5)13-11-17/h7-13,20H,6H2,1-5H3,(H,26,30)/t20-/m1/s1
InChIKeyOMZYCYQYJQGEAZ-HXUWFJFHSA-N
XLogP4.58
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 53056473
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 53056478
N-(5-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
CID 53056360
N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
CID 53056439
(2R)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064859
(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064860
(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064797
N-(2,6-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056392
N-(2-chlorophenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056375
(2R)-N-(2,6-diethylphenyl)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
CID 95064923
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(2,5-dimethylphenyl)butanamide
CID 53056516
(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
CID 95064775

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide?
The IUPAC name of (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide (CID 95064890) is (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide.
What is the SMILES notation for (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide?
The canonical SMILES for (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide is CC[C@H](C(=O)Nc1cccc(C)c1C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O.
What is the InChIKey of (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide?
The InChIKey is OMZYCYQYJQGEAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-6-20(24(30)26-19-9-7-8-14(2)15(19)3)29-25(31)23-21(16(4)33-28-23)22(27-29)17-10-12-18(32-5)13-11-17/h7-13,20H,6H2,1-5H3,(H,26,30)/t20-/m1/s1.
What are the key properties of (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide?
(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide has a molecular weight of 446.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide is sourced from PubChem (CID 95064890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).