4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide

C26H35N5O2 — CID 92668941

IUPAC4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCCC[C@@H]1C
InChIInChI=1S/C26H35N5O2/c1-19-10-7-8-15-29(19)17-14-27-24(32)13-9-16-30-20(2)23-18-28-31(22-11-5-4-6-12-22)26(33)25(23)21(30)3/h4-6,11-12,18-19H,7-10,13-17H2,1-3H3,(H,27,32)/t19-/m0/s1
InChIKeyHKOHMKCHCZFNJU-IBGZPJMESA-N
MW449.60 g/mol
LogP3.57
Rot. Bonds8

About 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide

4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide (PubChem CID 92668941) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
PubChem CID92668941
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCCC[C@@H]1C
InChIInChI=1S/C26H35N5O2/c1-19-10-7-8-15-29(19)17-14-27-24(32)13-9-16-30-20(2)23-18-28-31(22-11-5-4-6-12-22)26(33)25(23)21(30)3/h4-6,11-12,18-19H,7-10,13-17H2,1-3H3,(H,27,32)/t19-/m0/s1
InChIKeyHKOHMKCHCZFNJU-IBGZPJMESA-N
XLogP3.57
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 92701714
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2-phenylpropyl)butanamide
CID 20894177
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92889540
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide
CID 20894167
2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 23601358
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95074952
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 23601654
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20891897
5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059171
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059172
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
CID 20887936

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
The IUPAC name of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide (CID 92668941) is 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide.
What is the SMILES notation for 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
The canonical SMILES for 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide is Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCCC[C@@H]1C.
What is the InChIKey of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
The InChIKey is HKOHMKCHCZFNJU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19-10-7-8-15-29(19)17-14-27-24(32)13-9-16-30-20(2)23-18-28-31(22-11-5-4-6-12-22)26(33)25(23)21(30)3/h4-6,11-12,18-19H,7-10,13-17H2,1-3H3,(H,27,32)/t19-/m0/s1.
What are the key properties of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide?
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide has a molecular weight of 449.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 92668941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).