3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid

C29H32N4O4 — CID 67305723

IUPAC3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)nn2)cc1
InChIInChI=1S/C29H32N4O4/c1-4-5-6-7-19-8-10-20(11-9-19)27(34)30-25-15-14-24(31-32-25)21-12-13-22-17-33(28(35)23(22)16-21)26(18(2)3)29(36)37/h8-16,18,26H,4-7,17H2,1-3H3,(H,36,37)(H,30,32,34)
InChIKeyHELBGZCEJPETBQ-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.19
Rot. Bonds10

About 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67305723) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67305723
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)nn2)cc1
InChIInChI=1S/C29H32N4O4/c1-4-5-6-7-19-8-10-20(11-9-19)27(34)30-25-15-14-24(31-32-25)21-12-13-22-17-33(28(35)23(22)16-21)26(18(2)3)29(36)37/h8-16,18,26H,4-7,17H2,1-3H3,(H,36,37)(H,30,32,34)
InChIKeyHELBGZCEJPETBQ-UHFFFAOYSA-N
XLogP5.19
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
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 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid (CID 67305723) is 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid is CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)nn2)cc1.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is HELBGZCEJPETBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-4-5-6-7-19-8-10-20(11-9-19)27(34)30-25-15-14-24(31-32-25)21-12-13-22-17-33(28(35)23(22)16-21)26(18(2)3)29(36)37/h8-16,18,26H,4-7,17H2,1-3H3,(H,36,37)(H,30,32,34).
What are the key properties of 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 500.60 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[6-[(4-pentylbenzoyl)amino]pyridazin-3-yl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67305723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).