methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C27H33N5O5 — CID 68963423

About methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 68963423) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 68963423
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: COC(=O)c1c(N2CCCC(N)C2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12
• InChI: InChI=1S/C27H33N5O5/c1-17(2)10-12-32-24-23(22(27(35)37-4)25(32)30-11-6-8-19(28)14-30)29-16-31(26(24)34)15-21(33)18-7-5-9-20(13-18)36-3/h5,7,9-10,13,16,19H,6,8,11-12,14-15,28H2,1-4H3
• InChIKey: MHBWTNPGYNTWTM-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 121.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 68963423) is methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c(N2CCCC(N)C2)n(CC=C(C)C)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.

What is the InChIKey of methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is MHBWTNPGYNTWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(2)10-12-32-24-23(22(27(35)37-4)25(32)30-11-6-8-19(28)14-30)29-16-31(26(24)34)15-21(33)18-7-5-9-20(13-18)36-3/h5,7,9-10,13,16,19H,6,8,11-12,14-15,28H2,1-4H3.

What are the key properties of methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 68963423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).