6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine

C28H35N5O2 — CID 144785645

About 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine

6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine (PubChem CID 144785645) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine.

Molecular Properties

• Compound Name: 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine
• PubChem CID: 144785645
• Molecular Formula: C28H35N5O2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.28
• IUPAC Name: 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine
• SMILES: C=CCN.Cc1c(CCN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
• InChI: InChI=1S/C25H28N4O2.C3H7N/c1-18-20(3-4-21-22(18)16-31-24(21)30)6-10-28-11-7-25(8-12-28)9-13-29(17-25)23-5-2-19(14-26)15-27-23;1-2-3-4/h2-5,15H,6-13,16-17H2,1H3;2H,1,3-4H2
• InChIKey: QDOBUDQBJJAFBT-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 95.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine?

The IUPAC name of 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine (CID 144785645) is 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine.

What is the SMILES notation for 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine?

The canonical SMILES for 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine is C=CCN.Cc1c(CCN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O.

What is the InChIKey of 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine?

The InChIKey is QDOBUDQBJJAFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C3H7N/c1-18-20(3-4-21-22(18)16-31-24(21)30)6-10-28-11-7-25(8-12-28)9-13-29(17-25)23-5-2-19(14-26)15-27-23;1-2-3-4/h2-5,15H,6-13,16-17H2,1H3;2H,1,3-4H2.

What are the key properties of 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine?

6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine has a molecular weight of 473.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine is sourced from PubChem (CID 144785645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).