3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H31N5O2 — CID 70313871

About 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 70313871) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 70313871
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CCc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCCC4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/C27H31N5O2/c1-4-20-9-8-10-21(15-20)23(33)17-31-18-29-24-22(16-28)26(30-12-6-5-7-13-30)32(14-11-19(2)3)25(24)27(31)34/h8-11,15,18H,4-7,12-14,17H2,1-3H3
• InChIKey: ODFSWOHULNDYLJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 83.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 70313871) is 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CCc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCCC4)n(CC=C(C)C)c3c2=O)c1.

What is the InChIKey of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is ODFSWOHULNDYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-20-9-8-10-21(15-20)23(33)17-31-18-29-24-22(16-28)26(30-12-6-5-7-13-30)32(14-11-19(2)3)25(24)27(31)34/h8-11,15,18H,4-7,12-14,17H2,1-3H3.

What are the key properties of 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 70313871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).