1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H38N4O3 — CID 45160391

About 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 45160391) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 45160391
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1ccc(C(C)CCN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCC(C)C)o1
• InChI: InChI=1S/C27H38N4O3/c1-20(2)9-15-31-26(33)30(19-23-6-5-13-28-18-23)25(32)27(31)11-16-29(17-12-27)14-10-21(3)24-8-7-22(4)34-24/h5-8,13,18,20-21H,9-12,14-17,19H2,1-4H3
• InChIKey: HPHISWACAJEDCM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 69.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 45160391) is 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(C(C)CCN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCC(C)C)o1.

What is the InChIKey of 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is HPHISWACAJEDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-20(2)9-15-31-26(33)30(19-23-6-5-13-28-18-23)25(32)27(31)11-16-29(17-12-27)14-10-21(3)24-8-7-22(4)34-24/h5-8,13,18,20-21H,9-12,14-17,19H2,1-4H3.

What are the key properties of 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 466.63 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 45160391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).