1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C24H38N4O2S — CID 26224271

About 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26224271) has the molecular formula C24H38N4O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26224271
• Molecular Formula: C24H38N4O2S
• Molecular Weight: 446.66 g/mol
• Exact Mass: 446.27
• IUPAC Name: 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CSC[C@@H](C)N1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2CCC(C)C
• InChI: InChI=1S/C24H38N4O2S/c1-19(2)9-15-28-23(30)27(14-5-6-21-7-12-25-13-8-21)22(29)24(28)10-16-26(17-11-24)20(3)18-31-4/h7-8,12-13,19-20H,5-6,9-11,14-18H2,1-4H3/t20-/m1/s1
• InChIKey: KAUSXTLTHPNAPY-HXUWFJFHSA-N
• XLogP: 3.91
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.66
LogP ≤ 5	3.91
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-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26224271) is 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CSC[C@@H](C)N1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2CCC(C)C.

What is the InChIKey of 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is KAUSXTLTHPNAPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H38N4O2S/c1-19(2)9-15-28-23(30)27(14-5-6-21-7-12-25-13-8-21)22(29)24(28)10-16-26(17-11-24)20(3)18-31-4/h7-8,12-13,19-20H,5-6,9-11,14-18H2,1-4H3/t20-/m1/s1.

What are the key properties of 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 446.66 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26224271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).