5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

C28H28N4O2 — CID 122424224

IUPAC5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cncc(CO)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C28H28N4O2/c1-18(2)11-25-24-16-32(15-21-9-6-8-20-7-4-5-10-23(20)21)27(26(24)28(34)31(3)30-25)22-12-19(17-33)13-29-14-22/h4-10,12-14,16,18,33H,11,15,17H2,1-3H3
InChIKeyZYRFDMJISGNQAU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.69
Rot. Bonds6

About 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424224) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424224
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cncc(CO)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C28H28N4O2/c1-18(2)11-25-24-16-32(15-21-9-6-8-20-7-4-5-10-23(20)21)27(26(24)28(34)31(3)30-25)22-12-19(17-33)13-29-14-22/h4-10,12-14,16,18,33H,11,15,17H2,1-3H3
InChIKeyZYRFDMJISGNQAU-UHFFFAOYSA-N
XLogP4.69
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424224) is 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cncc(CO)c3)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is ZYRFDMJISGNQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18(2)11-25-24-16-32(15-21-9-6-8-20-7-4-5-10-23(20)21)27(26(24)28(34)31(3)30-25)22-12-19(17-33)13-29-14-22/h4-10,12-14,16,18,33H,11,15,17H2,1-3H3.
What are the key properties of 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 452.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(hydroxymethyl)-3-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).