1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione

C31H36N6O3 — CID 22244981

About 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione

1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione (PubChem CID 22244981) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione
• PubChem CID: 22244981
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione
• SMILES: O=C(/C=C/c1cccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)c1)n1ccnc1
• InChI: InChI=1S/C31H36N6O3/c38-26(35-17-16-32-21-35)15-14-22-12-7-13-25(18-22)28-33-27-29(34-28)36(19-23-8-3-1-4-9-23)31(40)37(30(27)39)20-24-10-5-2-6-11-24/h7,12-18,21,23-24H,1-6,8-11,19-20H2,(H,33,34)/b15-14+
• InChIKey: SKUVJNKRXVFOBG-CCEZHUSRSA-N
• XLogP: 5.26
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione?

The IUPAC name of 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione (CID 22244981) is 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione.

What is the SMILES notation for 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione?

The canonical SMILES for 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione is O=C(/C=C/c1cccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)c1)n1ccnc1.

What is the InChIKey of 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione?

The InChIKey is SKUVJNKRXVFOBG-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H36N6O3/c38-26(35-17-16-32-21-35)15-14-22-12-7-13-25(18-22)28-33-27-29(34-28)36(19-23-8-3-1-4-9-23)31(40)37(30(27)39)20-24-10-5-2-6-11-24/h7,12-18,21,23-24H,1-6,8-11,19-20H2,(H,33,34)/b15-14+.

What are the key properties of 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione?

1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione has a molecular weight of 540.67 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 22244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).