3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C32H36ClN7O — CID 137017630

About 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017630) has the molecular formula C32H36ClN7O and a molecular weight of 570.14 g/mol. Its IUPAC name is 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
• PubChem CID: 137017630
• Molecular Formula: C32H36ClN7O
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.27
• IUPAC Name: 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
• SMILES: C=C/C(=C\C(Cl)=C/C)c1nc(-c2n[nH]c(=O)[nH]2)nc2nc(C3(c4ccccc4)CCC3)n(CC3CCC(C)CC3)c12
• InChI: InChI=1S/C32H36ClN7O/c1-4-22(18-24(33)5-2)25-26-27(35-28(34-25)29-37-31(41)39-38-29)36-30(40(26)19-21-14-12-20(3)13-15-21)32(16-9-17-32)23-10-7-6-8-11-23/h4-8,10-11,18,20-21H,1,9,12-17,19H2,2-3H3,(H2,37,38,39,41)/b22-18+,24-5+
• InChIKey: IUACDQPSVTUCCL-UURVYXFTSA-N
• XLogP: 6.91
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?

The IUPAC name of 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137017630) is 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?

The canonical SMILES for 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is C=C/C(=C\C(Cl)=C/C)c1nc(-c2n[nH]c(=O)[nH]2)nc2nc(C3(c4ccccc4)CCC3)n(CC3CCC(C)CC3)c12.

What is the InChIKey of 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?

The InChIKey is IUACDQPSVTUCCL-UURVYXFTSA-N. The full InChI is InChI=1S/C32H36ClN7O/c1-4-22(18-24(33)5-2)25-26-27(35-28(34-25)29-37-31(41)39-38-29)36-30(40(26)19-21-14-12-20(3)13-15-21)32(16-9-17-32)23-10-7-6-8-11-23/h4-8,10-11,18,20-21H,1,9,12-17,19H2,2-3H3,(H2,37,38,39,41)/b22-18+,24-5+.

What are the key properties of 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?

3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 570.14 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3E,5E)-5-chlorohepta-1,3,5-trien-3-yl]-7-[(4-methylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).