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

C29H29N3O2 — CID 122424395

IUPAC5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cccc(CO)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H29N3O2/c1-19(2)14-26-25-17-32(16-23-12-7-10-21-9-4-5-13-24(21)23)28(27(25)29(34)31(3)30-26)22-11-6-8-20(15-22)18-33/h4-13,15,17,19,33H,14,16,18H2,1-3H3
InChIKeyYIKCNVVTMXFUGO-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.29
Rot. Bonds6

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

5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424395) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424395
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cccc(CO)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H29N3O2/c1-19(2)14-26-25-17-32(16-23-12-7-10-21-9-4-5-13-24(21)23)28(27(25)29(34)31(3)30-26)22-11-6-8-20(15-22)18-33/h4-13,15,17,19,33H,14,16,18H2,1-3H3
InChIKeyYIKCNVVTMXFUGO-UHFFFAOYSA-N
XLogP5.29
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424395) is 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cccc(CO)c3)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is YIKCNVVTMXFUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-19(2)14-26-25-17-32(16-23-12-7-10-21-9-4-5-13-24(21)23)28(27(25)29(34)31(3)30-26)22-11-6-8-20(15-22)18-33/h4-13,15,17,19,33H,14,16,18H2,1-3H3.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 451.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).