3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane

C133H147N25O25 — CID 163931260

About 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane

3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane (PubChem CID 163931260) has the molecular formula C133H147N25O25 and a molecular weight of 2495.79 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane.

Molecular Properties

• Compound Name: 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane
• PubChem CID: 163931260
• Molecular Formula: C133H147N25O25
• Molecular Weight: 2495.79 g/mol
• Exact Mass: 2494.10
• IUPAC Name: 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane
• SMILES: C.CCOc1cc(-c2cc(/C=C/C(=O)O)cc(OCCN(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)cc(OCCN(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)cc(OCCN3CCCC3)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C28H31N5O5.C26H29N5O5.C26H27N5O5.C26H29N5O5.C26H27N5O5.CH4/c1-2-37-23-16-19(6-7-22(23)26-31-27-25(28(36)32-26)29-17-30-27)20-13-18(5-8-24(34)35)14-21(15-20)38-12-11-33-9-3-4-10-33;2*1-4-35-21-14-17(7-8-18(21)24-29-25-23(26(34)30-24)27-15-28-25)19-13-16(6-10-22(32)33)5-9-20(19)36-12-11-31(2)3;2*1-4-35-21-14-17(6-7-20(21)24-29-25-23(26(34)30-24)27-15-28-25)18-11-16(5-8-22(32)33)12-19(13-18)36-10-9-31(2)3;/h6-7,13-17H,2-5,8-12H2,1H3,(H,34,35)(H2,29,30,31,32,36);5,7-9,13-15H,4,6,10-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-10,13-15H,4,11-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);6-7,11-15H,4-5,8-10H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-8,11-15H,4,9-10H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);1H4/b;;10-6+;;8-5+
• InChIKey: RIWCUEFQPFPFAP-OOKLFALLSA-N
• XLogP: 18.01
• TPSA: 667.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.79
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane?

The IUPAC name of 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane (CID 163931260) is 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane.

What is the SMILES notation for 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane?

The canonical SMILES for 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane is C.CCOc1cc(-c2cc(/C=C/C(=O)O)cc(OCCN(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)cc(OCCN(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)cc(OCCN3CCCC3)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.

What is the InChIKey of 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane?

The InChIKey is RIWCUEFQPFPFAP-OOKLFALLSA-N. The full InChI is InChI=1S/C28H31N5O5.C26H29N5O5.C26H27N5O5.C26H29N5O5.C26H27N5O5.CH4/c1-2-37-23-16-19(6-7-22(23)26-31-27-25(28(36)32-26)29-17-30-27)20-13-18(5-8-24(34)35)14-21(15-20)38-12-11-33-9-3-4-10-33;2*1-4-35-21-14-17(7-8-18(21)24-29-25-23(26(34)30-24)27-15-28-25)19-13-16(6-10-22(32)33)5-9-20(19)36-12-11-31(2)3;2*1-4-35-21-14-17(6-7-20(21)24-29-25-23(26(34)30-24)27-15-28-25)18-11-16(5-8-22(32)33)12-19(13-18)36-10-9-31(2)3;/h6-7,13-17H,2-5,8-12H2,1H3,(H,34,35)(H2,29,30,31,32,36);5,7-9,13-15H,4,6,10-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-10,13-15H,4,11-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);6-7,11-15H,4-5,8-10H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-8,11-15H,4,9-10H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);1H4/b;;10-6+;;8-5+;.

What are the key properties of 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane?

3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane has a molecular weight of 2495.79 g/mol, XLogP of 18.01, 53 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane is sourced from PubChem (CID 163931260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).