2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide

C26H28N4O3 — CID 20894105

IUPAC2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1OC)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C26H28N4O3/c1-5-22(25(31)27-15-19-11-9-10-14-23(19)33-4)29-17(2)21-16-28-30(20-12-7-6-8-13-20)26(32)24(21)18(29)3/h6-14,16,22H,5,15H2,1-4H3,(H,27,31)
InChIKeyXAYPFWIFAZQQEV-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.08
Rot. Bonds7

About 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide (PubChem CID 20894105) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide
PubChem CID20894105
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1OC)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C26H28N4O3/c1-5-22(25(31)27-15-19-11-9-10-14-23(19)33-4)29-17(2)21-16-28-30(20-12-7-6-8-13-20)26(32)24(21)18(29)3/h6-14,16,22H,5,15H2,1-4H3,(H,27,31)
InChIKeyXAYPFWIFAZQQEV-UHFFFAOYSA-N
XLogP4.08
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 92668931
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055027
N-cyclopropyl-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)propanamide
CID 20894045
(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889551
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075103
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691489
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
CID 20887936
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 9404788
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
N-(3-chloro-4-methoxyphenyl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893997

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide?
The IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide (CID 20894105) is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide is CCC(C(=O)NCc1ccccc1OC)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide?
The InChIKey is XAYPFWIFAZQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-5-22(25(31)27-15-19-11-9-10-14-23(19)33-4)29-17(2)21-16-28-30(20-12-7-6-8-13-20)26(32)24(21)18(29)3/h6-14,16,22H,5,15H2,1-4H3,(H,27,31).
What are the key properties of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide?
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide has a molecular weight of 444.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 20894105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).