N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide

C27H30N4O4 — CID 53056439

IUPACN-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)N(Cc1ccccc1)C(C)C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C27H30N4O4/c1-6-22(26(32)30(17(2)3)16-19-10-8-7-9-11-19)31-27(33)25-23(18(4)35-29-25)24(28-31)20-12-14-21(34-5)15-13-20/h7-15,17,22H,6,16H2,1-5H3
InChIKeyGNQXGPKLCRGKBB-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.76
Rot. Bonds8

About N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide

N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide (PubChem CID 53056439) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
PubChem CID53056439
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)N(Cc1ccccc1)C(C)C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C27H30N4O4/c1-6-22(26(32)30(17(2)3)16-19-10-8-7-9-11-19)31-27(33)25-23(18(4)35-29-25)24(28-31)20-12-14-21(34-5)15-13-20/h7-15,17,22H,6,16H2,1-5H3
InChIKeyGNQXGPKLCRGKBB-UHFFFAOYSA-N
XLogP4.76
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide
CID 53056451
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
(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
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
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-ethyl-N-phenylbutanamide
CID 53056533
N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]acetamide
CID 53056458
N-ethyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 53056339
N-(2-chlorophenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056375
6-benzyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 14873184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
The IUPAC name of 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) is N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide is CCC(C(=O)N(Cc1ccccc1)C(C)C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O.
What is the InChIKey of N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
The InChIKey is GNQXGPKLCRGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-6-22(26(32)30(17(2)3)16-19-10-8-7-9-11-19)31-27(33)25-23(18(4)35-29-25)24(28-31)20-12-14-21(34-5)15-13-20/h7-15,17,22H,6,16H2,1-5H3.
What are the key properties of N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide?
N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide has a molecular weight of 474.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 53056439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).