N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide

C25H34N6O2 — CID 53090788

IUPACN-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
SMILESCc1nn(CC(=O)NCCC(C)N2CCCCCC2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C25H34N6O2/c1-18(29-15-9-4-5-10-16-29)13-14-26-22(32)17-30-25(33)23-20(3)31(21-11-7-6-8-12-21)28-24(23)19(2)27-30/h6-8,11-12,18H,4-5,9-10,13-17H2,1-3H3,(H,26,32)
InChIKeyOGAWLZFJMNRWLN-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.97
Rot. Bonds7

About N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide

N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide (PubChem CID 53090788) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
PubChem CID53090788
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
SMILESCc1nn(CC(=O)NCCC(C)N2CCCCCC2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C25H34N6O2/c1-18(29-15-9-4-5-10-16-29)13-14-26-22(32)17-30-25(33)23-20(3)31(21-11-7-6-8-12-21)28-24(23)19(2)27-30/h6-8,11-12,18H,4-5,9-10,13-17H2,1-3H3,(H,26,32)
InChIKeyOGAWLZFJMNRWLN-UHFFFAOYSA-N
XLogP2.97
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-butan-2-yl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46355251
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090734
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074941
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090783
3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
CID 46279408
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95074940
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
CID 53090714
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92505482
2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]acetic acid
CID 53213836
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20919610
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 53090890

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide (CID 53090788) is N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide is Cc1nn(CC(=O)NCCC(C)N2CCCCCC2)c(=O)c2c(C)n(-c3ccccc3)nc12.
What is the InChIKey of N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The InChIKey is OGAWLZFJMNRWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-18(29-15-9-4-5-10-16-29)13-14-26-22(32)17-30-25(33)23-20(3)31(21-11-7-6-8-12-21)28-24(23)19(2)27-30/h6-8,11-12,18H,4-5,9-10,13-17H2,1-3H3,(H,26,32).
What are the key properties of N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide is sourced from PubChem (CID 53090788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).