N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

C28H26N6O4 — CID 50784354

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C28H26N6O4/c1-19-26-25(27(32-13-5-6-14-32)34(31-26)21-8-3-2-4-9-21)28(36)33(30-19)15-7-10-24(35)29-17-20-11-12-22-23(16-20)38-18-37-22/h2-6,8-9,11-14,16H,7,10,15,17-18H2,1H3,(H,29,35)
InChIKeyFKOIILNOLBSFLI-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.51
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (PubChem CID 50784354) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
PubChem CID50784354
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C28H26N6O4/c1-19-26-25(27(32-13-5-6-14-32)34(31-26)21-8-3-2-4-9-21)28(36)33(30-19)15-7-10-24(35)29-17-20-11-12-22-23(16-20)38-18-37-22/h2-6,8-9,11-14,16H,7,10,15,17-18H2,1H3,(H,29,35)
InChIKeyFKOIILNOLBSFLI-UHFFFAOYSA-N
XLogP3.51
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46328024
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784355
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 50784367
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
N-(5-chloro-2-methylphenyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784341
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961047
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (CID 50784354) is N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is Cc1nn(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The InChIKey is FKOIILNOLBSFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-19-26-25(27(32-13-5-6-14-32)34(31-26)21-8-3-2-4-9-21)28(36)33(30-19)15-7-10-24(35)29-17-20-11-12-22-23(16-20)38-18-37-22/h2-6,8-9,11-14,16H,7,10,15,17-18H2,1H3,(H,29,35).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide has a molecular weight of 510.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is sourced from PubChem (CID 50784354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).