5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid

C110H97N21O18 — CID 157299234

About 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid

5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 157299234) has the molecular formula C110H97N21O18 and a molecular weight of 2001.11 g/mol. Its IUPAC name is 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 157299234
• Molecular Formula: C110H97N21O18
• Molecular Weight: 2001.11 g/mol
• Exact Mass: 1999.73
• IUPAC Name: 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid
• SMILES: CCOc1cc(-c2cccc(/C=C(/C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)cn1
• InChI: InChI=1S/C23H20N4O4.C22H19N5O4.C22H20N4O4.C22H18N4O4.C21H20N4O2/c1-3-31-18-11-16(15-6-4-5-14(10-15)9-13(2)23(29)30)7-8-17(18)20-26-21-19(22(28)27-20)24-12-25-21;28-21-18-20(25-11-24-18)26-19(27-21)15-7-5-12(9-17(15)31-14-3-1-2-4-14)13-6-8-16(22(29)30)23-10-13;2*1-2-30-17-11-15(14-5-3-4-13(10-14)6-9-18(27)28)7-8-16(17)20-25-21-19(22(29)26-20)23-12-24-21;1-3-13-6-5-7-14(10-13)15-8-9-16(17(11-15)27-4-2)19-24-20-18(21(26)25-19)22-12-23-20/h4-12H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28);5-11,14H,1-4H2,(H,29,30)(H2,24,25,26,27,28);3-5,7-8,10-12H,2,6,9H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-12H,2H2,1H3,(H,27,28)(H2,23,24,25,26,29);5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26)/b13-9-;;;9-6+
• InChIKey: BBRWSAGGOWIJKX-KQOXHTBTSA-N
• XLogP: 18.08
• TPSA: 580.39 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.11
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid (CID 157299234) is 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid is CCOc1cc(-c2cccc(/C=C(/C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)cn1.

What is the InChIKey of 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid?

The InChIKey is BBRWSAGGOWIJKX-KQOXHTBTSA-N. The full InChI is InChI=1S/C23H20N4O4.C22H19N5O4.C22H20N4O4.C22H18N4O4.C21H20N4O2/c1-3-31-18-11-16(15-6-4-5-14(10-15)9-13(2)23(29)30)7-8-17(18)20-26-21-19(22(28)27-20)24-12-25-21;28-21-18-20(25-11-24-18)26-19(27-21)15-7-5-12(9-17(15)31-14-3-1-2-4-14)13-6-8-16(22(29)30)23-10-13;2*1-2-30-17-11-15(14-5-3-4-13(10-14)6-9-18(27)28)7-8-16(17)20-25-21-19(22(29)26-20)23-12-24-21;1-3-13-6-5-7-14(10-13)15-8-9-16(17(11-15)27-4-2)19-24-20-18(21(26)25-19)22-12-23-20/h4-12H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28);5-11,14H,1-4H2,(H,29,30)(H2,24,25,26,27,28);3-5,7-8,10-12H,2,6,9H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-12H,2H2,1H3,(H,27,28)(H2,23,24,25,26,29);5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26)/b13-9-;;;9-6+;.

What are the key properties of 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid?

5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 2001.11 g/mol, XLogP of 18.08, 29 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 157299234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).