6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C30H29N7O2 — CID 57391802

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57391802) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 57391802
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1
• InChI: InChI=1S/C30H29N7O2/c1-34-26-24(16-31)28(35-15-7-11-22(32)18-35)36(17-20-8-3-2-4-9-20)27(26)29(38)37(30(34)39)19-25-23-12-6-5-10-21(23)13-14-33-25/h2-6,8-10,12-14,22H,7,11,15,17-19,32H2,1H3/t22-/m0/s1
• InChIKey: UBKXEHHBQTWHJR-QFIPXVFZSA-N
• XLogP: 2.95
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57391802) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is UBKXEHHBQTWHJR-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-34-26-24(16-31)28(35-15-7-11-22(32)18-35)36(17-20-8-3-2-4-9-20)27(26)29(38)37(30(34)39)19-25-23-12-6-5-10-21(23)13-14-33-25/h2-6,8-10,12-14,22H,7,11,15,17-19,32H2,1H3/t22-/m0/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 519.61 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).