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

C28H29N3O5 — CID 139478047

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

[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate (PubChem CID 139478047) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-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-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
• PubChem CID: 139478047
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-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)c4ccncn4)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C28H29N3O5/c1-5-6-20-13-18(2)24(19(3)14-20)25-22(32)15-28(16-23(25)36-27(34)35-4)8-11-31(12-9-28)26(33)21-7-10-29-17-30-21/h7,10,13-14,17H,8-9,11-12,15-16H2,1-4H3
• InChIKey: MABNFMFHNITHCD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
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-(pyrimidine-4-carbonyl)-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-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate (CID 139478047) is [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-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-(pyrimidine-4-carbonyl)-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-(pyrimidine-4-carbonyl)-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)c4ccncn4)CC3)CC2=O)c(C)c1.

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

The InChIKey is MABNFMFHNITHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-5-6-20-13-18(2)24(19(3)14-20)25-22(32)15-28(16-23(25)36-27(34)35-4)8-11-31(12-9-28)26(33)21-7-10-29-17-30-21/h7,10,13-14,17H,8-9,11-12,15-16H2,1-4H3.

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

[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate has a molecular weight of 487.56 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 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-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate is sourced from PubChem (CID 139478047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).