6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione

C27H36N4O5S — CID 157377648

About 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione

6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione (PubChem CID 157377648) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione
• PubChem CID: 157377648
• Molecular Formula: C27H36N4O5S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.24
• IUPAC Name: 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione
• SMILES: Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)C(=O)NC(=O)C2
• InChI: InChI=1S/C27H36N4O5S/c1-16-4-6-19(7-5-16)24-29-26(34)27(30-24)9-11-31(12-10-27)37(35,36)13-8-21-17(2)14-20-15-22(32)28-25(33)23(20)18(21)3/h14,16,19H,4-13,15H2,1-3H3,(H,28,32,33)(H,29,30,34)
• InChIKey: KCTDYKKYBGBKJT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione?

The IUPAC name of 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione (CID 157377648) is 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione?

The canonical SMILES for 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione is Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)C(=O)NC(=O)C2.

What is the InChIKey of 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione?

The InChIKey is KCTDYKKYBGBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-16-4-6-19(7-5-16)24-29-26(34)27(30-24)9-11-31(12-10-27)37(35,36)13-8-21-17(2)14-20-15-22(32)28-25(33)23(20)18(21)3/h14,16,19H,4-13,15H2,1-3H3,(H,28,32,33)(H,29,30,34).

What are the key properties of 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione?

6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 528.68 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157377648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).