N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide

C28H35N5O3 — CID 20912893

About N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide

N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 20912893) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
• PubChem CID: 20912893
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
• SMILES: CCCn1c2ccccc2c2cnn(CC(=O)NCCCN(Cc3ccco3)C3CCCC3)c(=O)c21
• InChI: InChI=1S/C28H35N5O3/c1-2-15-32-25-13-6-5-12-23(25)24-18-30-33(28(35)27(24)32)20-26(34)29-14-8-16-31(21-9-3-4-10-21)19-22-11-7-17-36-22/h5-7,11-13,17-18,21H,2-4,8-10,14-16,19-20H2,1H3,(H,29,34)
• InChIKey: DNENRBBIHMHNAH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?

The IUPAC name of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide (CID 20912893) is N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide.

What is the SMILES notation for N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?

The canonical SMILES for N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide is CCCn1c2ccccc2c2cnn(CC(=O)NCCCN(Cc3ccco3)C3CCCC3)c(=O)c21.

What is the InChIKey of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?

The InChIKey is DNENRBBIHMHNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-2-15-32-25-13-6-5-12-23(25)24-18-30-33(28(35)27(24)32)20-26(34)29-14-8-16-31(21-9-3-4-10-21)19-22-11-7-17-36-22/h5-7,11-13,17-18,21H,2-4,8-10,14-16,19-20H2,1H3,(H,29,34).

What are the key properties of N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?

N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 489.62 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclopentyl(furan-2-ylmethyl)amino]propyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 20912893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).