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

C29H30N4O2 — CID 122424253

IUPAC5-[6-(1-hydroxyethyl)-2-pyridinyl]-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)n3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H30N4O2/c1-18(2)15-26-23-17-33(16-21-11-7-10-20-9-5-6-12-22(20)21)28(27(23)29(35)32(4)31-26)25-14-8-13-24(30-25)19(3)34/h5-14,17-19,34H,15-16H2,1-4H3
InChIKeyGMKHUKFHRUCUKS-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.25
Rot. Bonds6

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

5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424253) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424253
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name5-[6-(1-hydroxyethyl)-2-pyridinyl]-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)n3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H30N4O2/c1-18(2)15-26-23-17-33(16-21-11-7-10-20-9-5-6-12-22(20)21)28(27(23)29(35)32(4)31-26)25-14-8-13-24(30-25)19(3)34/h5-14,17-19,34H,15-16H2,1-4H3
InChIKeyGMKHUKFHRUCUKS-UHFFFAOYSA-N
XLogP5.25
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424253) is 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[6-(1-hydroxyethyl)-2-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(-c3cccc(C(C)O)n3)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is GMKHUKFHRUCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-18(2)15-26-23-17-33(16-21-11-7-10-20-9-5-6-12-22(20)21)28(27(23)29(35)32(4)31-26)25-14-8-13-24(30-25)19(3)34/h5-14,17-19,34H,15-16H2,1-4H3.
What are the key properties of 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 466.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-hydroxyethyl)-2-pyridinyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).