5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C33H37N5O7 — CID 68963509

About 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 68963509) has the molecular formula C33H37N5O7 and a molecular weight of 615.69 g/mol. Its IUPAC name is 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• PubChem CID: 68963509
• Molecular Formula: C33H37N5O7
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.27
• IUPAC Name: 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C(=O)O)c(N4CCCC(NC(=O)OC(C)(C)C)C4)n(Cc4ccccc4)c3c2=O)c1
• InChI: InChI=1S/C33H37N5O7/c1-33(2,3)45-32(43)35-23-13-9-15-36(18-23)29-26(31(41)42)27-28(38(29)17-21-10-6-5-7-11-21)30(40)37(20-34-27)19-25(39)22-12-8-14-24(16-22)44-4/h5-8,10-12,14,16,20,23H,9,13,15,17-19H2,1-4H3,(H,35,43)(H,41,42)
• InChIKey: SHYAEQWIXLKFOX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 144.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The IUPAC name of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 68963509) is 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is COc1cccc(C(=O)Cn2cnc3c(C(=O)O)c(N4CCCC(NC(=O)OC(C)(C)C)C4)n(Cc4ccccc4)c3c2=O)c1.

What is the InChIKey of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

The InChIKey is SHYAEQWIXLKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O7/c1-33(2,3)45-32(43)35-23-13-9-15-36(18-23)29-26(31(41)42)27-28(38(29)17-21-10-6-5-7-11-21)30(40)37(20-34-27)19-25(39)22-12-8-14-24(16-22)44-4/h5-8,10-12,14,16,20,23H,9,13,15,17-19H2,1-4H3,(H,35,43)(H,41,42).

What are the key properties of 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?

5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 615.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 68963509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).