2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide

C34H42N4O3 — CID 4009437

About 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide

2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide (PubChem CID 4009437) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide
• PubChem CID: 4009437
• Molecular Formula: C34H42N4O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.33
• IUPAC Name: 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide
• SMILES: CC(NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1=O)c1ccccc1
• InChI: InChI=1S/C34H42N4O3/c1-24(28-8-4-2-5-9-28)35-30(39)22-37-23-38(29-10-6-3-7-11-29)34(32(37)41)12-14-36(15-13-34)31(40)33-19-25-16-26(20-33)18-27(17-25)21-33/h2-11,24-27H,12-23H2,1H3,(H,35,39)
• InChIKey: GNYJPHBAGAZGOE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide (CID 4009437) is 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide.

What is the SMILES notation for 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide?

The canonical SMILES for 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1=O)c1ccccc1.

What is the InChIKey of 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide?

The InChIKey is GNYJPHBAGAZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-24(28-8-4-2-5-9-28)35-30(39)22-37-23-38(29-10-6-3-7-11-29)34(32(37)41)12-14-36(15-13-34)31(40)33-19-25-16-26(20-33)18-27(17-25)21-33/h2-11,24-27H,12-23H2,1H3,(H,35,39).

What are the key properties of 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide?

2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 554.74 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4009437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).