(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

C28H39N5O2 — CID 92668931

IUPAC(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
SMILESCC[C@H](C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C28H39N5O2/c1-6-25(27(34)29-13-10-14-31-17-19(2)15-20(3)18-31)32-21(4)24-16-30-33(23-11-8-7-9-12-23)28(35)26(24)22(32)5/h7-9,11-12,16,19-20,25H,6,10,13-15,17-18H2,1-5H3,(H,29,34)/t19-,20-,25-/m1/s1
InChIKeyLIIPXLIZLLQWME-UMEGOILYSA-N
MW477.65 g/mol
LogP4.24
Rot. Bonds8

About (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

(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 (PubChem CID 92668931) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92668931
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name(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
SMILESCC[C@H](C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C28H39N5O2/c1-6-25(27(34)29-13-10-14-31-17-19(2)15-20(3)18-31)32-21(4)24-16-30-33(23-11-8-7-9-12-23)28(35)26(24)22(32)5/h7-9,11-12,16,19-20,25H,6,10,13-15,17-18H2,1-5H3,(H,29,34)/t19-,20-,25-/m1/s1
InChIKeyLIIPXLIZLLQWME-UMEGOILYSA-N
XLogP4.24
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[(2-methoxyphenyl)methyl]butanamide
CID 20894105
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 92668811
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
CID 92505200
N-cyclopropyl-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)propanamide
CID 20894045
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 20894048
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111432382
5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
CID 20910167
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
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of (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?
The InChIKey is LIIPXLIZLLQWME-UMEGOILYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-6-25(27(34)29-13-10-14-31-17-19(2)15-20(3)18-31)32-21(4)24-16-30-33(23-11-8-7-9-12-23)28(35)26(24)22(32)5/h7-9,11-12,16,19-20,25H,6,10,13-15,17-18H2,1-5H3,(H,29,34)/t19-,20-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).