2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide

C22H27ClN4O2 — CID 23601384

IUPAC2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide
SMILESCc1c2cnn(CC(=O)NCCC(C)C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O2/c1-14(2)9-10-24-20(28)13-27-22(29)21-16(4)26(15(3)19(21)11-25-27)12-17-5-7-18(23)8-6-17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,24,28)
InChIKeyKXADKTOEQYUANA-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.68
Rot. Bonds7

About 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide

2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide (PubChem CID 23601384) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide
PubChem CID23601384
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide
SMILESCc1c2cnn(CC(=O)NCCC(C)C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O2/c1-14(2)9-10-24-20(28)13-27-22(29)21-16(4)26(15(3)19(21)11-25-27)12-17-5-7-18(23)8-6-17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,24,28)
InChIKeyKXADKTOEQYUANA-UHFFFAOYSA-N
XLogP3.68
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide (CID 23601384) is 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide is Cc1c2cnn(CC(=O)NCCC(C)C)c(=O)c2c(C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is KXADKTOEQYUANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-14(2)9-10-24-20(28)13-27-22(29)21-16(4)26(15(3)19(21)11-25-27)12-17-5-7-18(23)8-6-17/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide?
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 414.94 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 23601384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).