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

C31H34ClN7O2 — CID 57499698

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 57499698) has the molecular formula C31H34ClN7O2 and a molecular weight of 572.11 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;hydrochloride.

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;hydrochloride
• PubChem CID: 57499698
• Molecular Formula: C31H34ClN7O2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.25
• 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;hydrochloride
• SMILES: CN(C)C(=O)c1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.Cl
• InChI: InChI=1S/C31H33N7O2.ClH/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;1H/t23-;/m0./s1
• InChIKey: GXBNACBTTUHVIA-BQAIUKQQSA-N
• XLogP: 3.89
• TPSA: 102.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	3.89
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;hydrochloride?

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;hydrochloride (CID 57499698) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.

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;hydrochloride?

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;hydrochloride is CN(C)C(=O)c1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.Cl.

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;hydrochloride?

The InChIKey is GXBNACBTTUHVIA-BQAIUKQQSA-N. The full InChI is InChI=1S/C31H33N7O2.ClH/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;1H/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;hydrochloride?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-N,N-dimethyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 572.11 g/mol, XLogP of 3.89, 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;hydrochloride is sourced from PubChem (CID 57499698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).