[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate

C30H31N3O6 — CID 139478086

About [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate

[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate (PubChem CID 139478086) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate.

Molecular Properties

• Compound Name: [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
• PubChem CID: 139478086
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
• SMILES: CC#Cc1cc(C)c(C2=C(OC(=O)OC)CC3(CCN(C(=O)NC(=O)c4ccccn4)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C30H31N3O6/c1-5-8-21-15-19(2)25(20(3)16-21)26-23(34)17-30(18-24(26)39-29(37)38-4)10-13-33(14-11-30)28(36)32-27(35)22-9-6-7-12-31-22/h6-7,9,12,15-16H,10-11,13-14,17-18H2,1-4H3,(H,32,35,36)
• InChIKey: QMXOPLFAYJGQSB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

The IUPAC name of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate (CID 139478086) is [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate.

What is the SMILES notation for [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

The canonical SMILES for [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate is CC#Cc1cc(C)c(C2=C(OC(=O)OC)CC3(CCN(C(=O)NC(=O)c4ccccn4)CC3)CC2=O)c(C)c1.

What is the InChIKey of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

The InChIKey is QMXOPLFAYJGQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-5-8-21-15-19(2)25(20(3)16-21)26-23(34)17-30(18-24(26)39-29(37)38-4)10-13-33(14-11-30)28(36)32-27(35)22-9-6-7-12-31-22/h6-7,9,12,15-16H,10-11,13-14,17-18H2,1-4H3,(H,32,35,36).

What are the key properties of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate?

[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate has a molecular weight of 529.59 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate is sourced from PubChem (CID 139478086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).