6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide

C31H33N7O2 — CID 57499699

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 57499699) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 57499699
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CN(C)C(=O)c1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
• InChI: InChI=1S/C31H33N7O2/c1-35(2)30(39)26-27-28(31(40)37(20-34-27)19-25-24-13-7-6-11-22(24)14-15-33-25)38(17-21-9-4-3-5-10-21)29(26)36-16-8-12-23(32)18-36/h3-7,9-11,13-15,20,23H,8,12,16-19,32H2,1-2H3/t23-/m0/s1
• InChIKey: HIDMVSWRGVTABE-QHCPKHFHSA-N
• XLogP: 3.47
• TPSA: 102.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 57499699) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide is CN(C)C(=O)c1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is HIDMVSWRGVTABE-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-35(2)30(39)26-27-28(31(40)37(20-34-27)19-25-24-13-7-6-11-22(24)14-15-33-25)38(17-21-9-4-3-5-10-21)29(26)36-16-8-12-23(32)18-36/h3-7,9-11,13-15,20,23H,8,12,16-19,32H2,1-2H3/t23-/m0/s1.

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 57499699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).