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

C32H33N3O2 — CID 122432428

IUPAC5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cccc(C(C)O)c3)n(Cc3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C32H33N3O2/c1-21(2)17-29-28-20-35(19-23-13-15-25(16-14-23)24-9-6-5-7-10-24)31(30(28)32(37)34(4)33-29)27-12-8-11-26(18-27)22(3)36/h5-16,18,20-22,36H,17,19H2,1-4H3
InChIKeyYPJDQOLERRCWNY-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.37
Rot. Bonds7

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

5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122432428) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122432428
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cccc(C(C)O)c3)n(Cc3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C32H33N3O2/c1-21(2)17-29-28-20-35(19-23-13-15-25(16-14-23)24-9-6-5-7-10-24)31(30(28)32(37)34(4)33-29)27-12-8-11-26(18-27)22(3)36/h5-16,18,20-22,36H,17,19H2,1-4H3
InChIKeyYPJDQOLERRCWNY-UHFFFAOYSA-N
XLogP6.37
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one (CID 122432428) is 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cccc(C(C)O)c3)n(Cc3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is YPJDQOLERRCWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-21(2)17-29-28-20-35(19-23-13-15-25(16-14-23)24-9-6-5-7-10-24)31(30(28)32(37)34(4)33-29)27-12-8-11-26(18-27)22(3)36/h5-16,18,20-22,36H,17,19H2,1-4H3.
What are the key properties of 5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
5-[3-(1-hydroxyethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 491.64 g/mol, XLogP of 6.37, 7 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-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122432428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).