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

C30H31N3O2 — CID 122424386

IUPAC5-[3-(1-hydroxyethyl)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(C(C)O)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C30H31N3O2/c1-19(2)15-27-26-18-33(17-24-13-7-10-21-9-5-6-14-25(21)24)29(28(26)30(35)32(4)31-27)23-12-8-11-22(16-23)20(3)34/h5-14,16,18-20,34H,15,17H2,1-4H3
InChIKeyTZORKFKCPLBUGB-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.86
Rot. Bonds6

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

5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424386) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424386
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name5-[3-(1-hydroxyethyl)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(C(C)O)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C30H31N3O2/c1-19(2)15-27-26-18-33(17-24-13-7-10-21-9-5-6-14-25(21)24)29(28(26)30(35)32(4)31-27)23-12-8-11-22(16-23)20(3)34/h5-14,16,18-20,34H,15,17H2,1-4H3
InChIKeyTZORKFKCPLBUGB-UHFFFAOYSA-N
XLogP5.86
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10329303, Example 28
CID 122424229
US10329303, Example 35
CID 122424259
US10329303, Example 39
CID 122424287
US10329303, Example 40
CID 122424337
US10329303, Example 27
CID 122424339
US10329303, Example 38
CID 122424366
US10329303, Example 29
CID 122424410
US10329303, Example 41
CID 122432427
US10329303, Example 34
CID 122424253
US10329303, Example 43
CID 122424215
US10329303, Example 32
CID 122424224
US10329303, Example 30
CID 122424345

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424386) is 5-[3-(1-hydroxyethyl)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-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[3-(1-hydroxyethyl)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(C(C)O)c3)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is TZORKFKCPLBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-19(2)15-27-26-18-33(17-24-13-7-10-21-9-5-6-14-25(21)24)29(28(26)30(35)32(4)31-27)23-12-8-11-22(16-23)20(3)34/h5-14,16,18-20,34H,15,17H2,1-4H3.
What are the key properties of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 465.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).