5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C28H37N3O3 — CID 10412076

IUPAC5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCCCC(=O)O)c(COCC3CCCCC3)nn12
InChIInChI=1S/C28H37N3O3/c1-3-23-13-14-26-28(22-15-20(2)16-29-17-22)24(11-7-8-12-27(32)33)25(30-31(23)26)19-34-18-21-9-5-4-6-10-21/h13-17,21H,3-12,18-19H2,1-2H3,(H,32,33)
InChIKeyPJKXAJIFQNZCMY-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.16
Rot. Bonds11

About 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 10412076) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID10412076
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCCCC(=O)O)c(COCC3CCCCC3)nn12
InChIInChI=1S/C28H37N3O3/c1-3-23-13-14-26-28(22-15-20(2)16-29-17-22)24(11-7-8-12-27(32)33)25(30-31(23)26)19-34-18-21-9-5-4-6-10-21/h13-17,21H,3-12,18-19H2,1-2H3,(H,32,33)
InChIKeyPJKXAJIFQNZCMY-UHFFFAOYSA-N
XLogP6.16
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 10412076) is 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cncc(C)c3)c(CCCCC(=O)O)c(COCC3CCCCC3)nn12.
What is the InChIKey of 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is PJKXAJIFQNZCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-3-23-13-14-26-28(22-15-20(2)16-29-17-22)24(11-7-8-12-27(32)33)25(30-31(23)26)19-34-18-21-9-5-4-6-10-21/h13-17,21H,3-12,18-19H2,1-2H3,(H,32,33).
What are the key properties of 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 463.62 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 10412076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).