(4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone

C28H36N6O — CID 20912384

About (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone (PubChem CID 20912384) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
• PubChem CID: 20912384
• Molecular Formula: C28H36N6O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
• SMILES: O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H36N6O/c35-28(32-16-12-22(13-17-32)18-21-8-3-1-4-9-21)23-10-7-14-33(19-23)26-25-27(30-20-29-26)34-15-6-2-5-11-24(34)31-25/h1,3-4,8-9,20,22-23H,2,5-7,10-19H2
• InChIKey: ZZCOGBWZXCZCPS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?

The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone (CID 20912384) is (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone.

What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?

The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone is O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?

The InChIKey is ZZCOGBWZXCZCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c35-28(32-16-12-22(13-17-32)18-21-8-3-1-4-9-21)23-10-7-14-33(19-23)26-25-27(30-20-29-26)34-15-6-2-5-11-24(34)31-25/h1,3-4,8-9,20,22-23H,2,5-7,10-19H2.

What are the key properties of (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?

(4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone has a molecular weight of 472.64 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 20912384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).