4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid

C93H90N18O14 — CID 159588834

About 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid

4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid (PubChem CID 159588834) has the molecular formula C93H90N18O14 and a molecular weight of 1683.85 g/mol. Its IUPAC name is 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid
• PubChem CID: 159588834
• Molecular Formula: C93H90N18O14
• Molecular Weight: 1683.85 g/mol
• Exact Mass: 1682.69
• IUPAC Name: 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid
• SMILES: C.CCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CCc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)c1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)cc1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)nc1
• InChI: InChI=1S/C26H27N5O4.C23H20N4O4.C22H19N5O4.C21H20N4O2.CH4/c32-22(33)9-6-17-4-3-5-18(14-17)19-7-8-20(21(15-19)35-13-12-31-10-1-2-11-31)24-29-25-23(26(34)30-24)27-16-28-25;28-22-19-21(25-12-24-19)26-20(27-22)17-10-9-15(11-18(17)31-16-3-1-2-4-16)13-5-7-14(8-6-13)23(29)30;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)16-8-6-13(10-23-16)22(29)30;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;/h3-5,7-8,14-16H,1-2,6,9-13H2,(H,32,33)(H2,27,28,29,30,34);5-12,16H,1-4H2,(H,29,30)(H2,24,25,26,27,28);5-11,14H,1-4H2,(H,29,30)(H2,24,25,26,27,28);5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26);1H4
• InChIKey: MJYZLPPPADHQHI-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 462.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1683.85
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid?

The IUPAC name of 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid (CID 159588834) is 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid?

The canonical SMILES for 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid is C.CCOc1cc(-c2cccc(CC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CCc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)c1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)cc1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)nc1.

What is the InChIKey of 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid?

The InChIKey is MJYZLPPPADHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4.C23H20N4O4.C22H19N5O4.C21H20N4O2.CH4/c32-22(33)9-6-17-4-3-5-18(14-17)19-7-8-20(21(15-19)35-13-12-31-10-1-2-11-31)24-29-25-23(26(34)30-24)27-16-28-25;28-22-19-21(25-12-24-19)26-20(27-22)17-10-9-15(11-18(17)31-16-3-1-2-4-16)13-5-7-14(8-6-13)23(29)30;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)16-8-6-13(10-23-16)22(29)30;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;/h3-5,7-8,14-16H,1-2,6,9-13H2,(H,32,33)(H2,27,28,29,30,34);5-12,16H,1-4H2,(H,29,30)(H2,24,25,26,27,28);5-11,14H,1-4H2,(H,29,30)(H2,24,25,26,27,28);5-12H,3-4H2,1-2H3,(H2,22,23,24,25,26);1H4.

What are the key properties of 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid?

4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 1683.85 g/mol, XLogP of 15.44, 24 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;methane;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 159588834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).