1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C28H35N7O2 — CID 20912413

About 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 20912413) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 20912413
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1
• InChI: InChI=1S/C28H35N7O2/c1-20(36)21-8-10-23(11-9-21)32-14-16-33(17-15-32)28(37)22-6-5-12-34(18-22)26-25-27(30-19-29-26)35-13-4-2-3-7-24(35)31-25/h8-11,19,22H,2-7,12-18H2,1H3
• InChIKey: MHABEPWQJCDEMM-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 87.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 20912413) is 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is MHABEPWQJCDEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-20(36)21-8-10-23(11-9-21)32-14-16-33(17-15-32)28(37)22-6-5-12-34(18-22)26-25-27(30-19-29-26)35-13-4-2-3-7-24(35)31-25/h8-11,19,22H,2-7,12-18H2,1H3.

What are the key properties of 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 501.64 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 20912413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).