8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione

C30H35N7O2 — CID 70903353

About 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione (PubChem CID 70903353) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione
• PubChem CID: 70903353
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione
• SMILES: CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=Nc3ccccc3Cc3ccccc31)c(=O)n2C(C)C
• InChI: InChI=1S/C30H35N7O2/c1-4-35-26-27(33-29(35)34-15-9-12-22(31)17-34)37(19(2)3)30(39)36(28(26)38)18-25-23-13-7-5-10-20(23)16-21-11-6-8-14-24(21)32-25/h5-8,10-11,13-14,19,22H,4,9,12,15-18,31H2,1-3H3
• InChIKey: QCBMJPYCEMLPTP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 103.44 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	525.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione (CID 70903353) is 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione is CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC1=Nc3ccccc3Cc3ccccc31)c(=O)n2C(C)C.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione?

The InChIKey is QCBMJPYCEMLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-4-35-26-27(33-29(35)34-15-9-12-22(31)17-34)37(19(2)3)30(39)36(28(26)38)18-25-23-13-7-5-10-20(23)16-21-11-6-8-14-24(21)32-25/h5-8,10-11,13-14,19,22H,4,9,12,15-18,31H2,1-3H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione?

8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione has a molecular weight of 525.66 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-1-(11H-benzo[c][1]benzazepin-6-ylmethyl)-7-ethyl-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 70903353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).