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

C241H254N44O42 — CID 163702932

IUPAC3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)
SMILESCCOc1cc(-c2cc(/C=C/C(=O)O)cc(CCCN3CCCC3)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)cc(CCCN3CCCC3)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(/C=C/C(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN(C)C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/2C29H31N5O4.C28H31N5O5.C28H29N5O5.2C26H27N5O5.C26H29N5O5.C26H27N5O5.C23H22N4O4/c2*1-2-38-24-17-21(8-9-23(24)27-32-28-26(29(37)33-27)30-18-31-28)22-15-19(6-5-13-34-11-3-4-12-34)14-20(16-22)7-10-25(35)36;2*1-2-37-23-16-19(7-8-20(23)26-31-27-25(28(36)32-26)29-17-30-27)21-15-18(6-10-24(34)35)5-9-22(21)38-14-13-33-11-3-4-12-33;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(5-8-19(21)24-29-25-23(26(34)30-24)27-15-28-25)16-6-9-20(36-12-11-31(2)3)18(13-16)7-10-22(32)33;1-3-31-18-11-16(15-5-4-13(2)14(10-15)7-9-19(28)29)6-8-17(18)21-26-22-20(23(30)27-21)24-12-25-22/h2*7-10,14-18H,2-6,11-13H2,1H3,(H,35,36)(H2,30,31,32,33,37);5,7-9,15-17H,2-4,6,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);5-10,15-17H,2-4,11-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);2*5-10,13-15H,4,11-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-6,8-9,13-15H,4,7,10-12H2,1-3H3,(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);4-6,8,10-12H,3,7,9H2,1-2H3,(H,28,29)(H2,24,25,26,27,30)/b2*10-7+;;3*10-6+;;10-7+;
InChIKeyKCPJBQPMIITSBY-FUDOZDFLSA-N
MW4438.95 g/mol
LogP34.12
Rot. Bonds89

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

3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid) (PubChem CID 163702932) has the molecular formula C241H254N44O42 and a molecular weight of 4438.95 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid).

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)
PubChem CID163702932
Molecular FormulaC241H254N44O42
Molecular Weight4438.95 g/mol
Exact Mass4435.91
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)
SMILESCCOc1cc(-c2cc(/C=C/C(=O)O)cc(CCCN3CCCC3)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)cc(CCCN3CCCC3)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(/C=C/C(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN(C)C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/2C29H31N5O4.C28H31N5O5.C28H29N5O5.2C26H27N5O5.C26H29N5O5.C26H27N5O5.C23H22N4O4/c2*1-2-38-24-17-21(8-9-23(24)27-32-28-26(29(37)33-27)30-18-31-28)22-15-19(6-5-13-34-11-3-4-12-34)14-20(16-22)7-10-25(35)36;2*1-2-37-23-16-19(7-8-20(23)26-31-27-25(28(36)32-26)29-17-30-27)21-15-18(6-10-24(34)35)5-9-22(21)38-14-13-33-11-3-4-12-33;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(5-8-19(21)24-29-25-23(26(34)30-24)27-15-28-25)16-6-9-20(36-12-11-31(2)3)18(13-16)7-10-22(32)33;1-3-31-18-11-16(15-5-4-13(2)14(10-15)7-9-19(28)29)6-8-17(18)21-26-22-20(23(30)27-21)24-12-25-22/h2*7-10,14-18H,2-6,11-13H2,1H3,(H,35,36)(H2,30,31,32,33,37);5,7-9,15-17H,2-4,6,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);5-10,15-17H,2-4,11-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);2*5-10,13-15H,4,11-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-6,8-9,13-15H,4,7,10-12H2,1-3H3,(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);4-6,8,10-12H,3,7,9H2,1-2H3,(H,28,29)(H2,24,25,26,27,30)/b2*10-7+;;3*10-6+;;10-7+;
InChIKeyKCPJBQPMIITSBY-FUDOZDFLSA-N
XLogP34.12
TPSA1169.94 Ų
H-Bond Donors27
H-Bond Acceptors59
Rotatable Bonds89
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004438.95
LogP ≤ 534.12
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1059

Analyze 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid) with MolForge

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Related Compounds

2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]acetic acid;3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]propanoic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-2-carboxylic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-3-carboxylic acid;(2S)-2-[2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-oxoethyl]pentanedioic acid;(3R)-1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 157148878
3-[3-Cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxybenzoic acid;3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxybenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]acetic acid
CID 157259455
3-[3-Cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-hydroxybenzoic acid
CID 157259460
3-[3-[3-Cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
CID 157289845
4-[4-(6-Oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
CID 157289850
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
2-Amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid
CID 157313761
Tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
CID 157470702
3-[5-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
CID 157470703
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
CID 157511544
3-[3-[2-(Dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
CID 157511546
3-[4-[2-(Dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
CID 157511547

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid) (CID 163702932) is 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid).
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid) is CCOc1cc(-c2cc(/C=C/C(=O)O)cc(CCCN3CCCC3)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)cc(CCCN3CCCC3)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(/C=C/C(=O)O)ccc2OCCN(C)C)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(/C=C/C(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN(C)C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)?
The InChIKey is KCPJBQPMIITSBY-FUDOZDFLSA-N. The full InChI is InChI=1S/2C29H31N5O4.C28H31N5O5.C28H29N5O5.2C26H27N5O5.C26H29N5O5.C26H27N5O5.C23H22N4O4/c2*1-2-38-24-17-21(8-9-23(24)27-32-28-26(29(37)33-27)30-18-31-28)22-15-19(6-5-13-34-11-3-4-12-34)14-20(16-22)7-10-25(35)36;2*1-2-37-23-16-19(7-8-20(23)26-31-27-25(28(36)32-26)29-17-30-27)21-15-18(6-10-24(34)35)5-9-22(21)38-14-13-33-11-3-4-12-33;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(5-8-19(21)24-29-25-23(26(34)30-24)27-15-28-25)16-6-9-20(36-12-11-31(2)3)18(13-16)7-10-22(32)33;1-3-31-18-11-16(15-5-4-13(2)14(10-15)7-9-19(28)29)6-8-17(18)21-26-22-20(23(30)27-21)24-12-25-22/h2*7-10,14-18H,2-6,11-13H2,1H3,(H,35,36)(H2,30,31,32,33,37);5,7-9,15-17H,2-4,6,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);5-10,15-17H,2-4,11-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);2*5-10,13-15H,4,11-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34);5-6,8-9,13-15H,4,7,10-12H2,1-3H3,(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);4-6,8,10-12H,3,7,9H2,1-2H3,(H,28,29)(H2,24,25,26,27,30)/b2*10-7+;;3*10-6+;;10-7+;.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)?
3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid) has a molecular weight of 4438.95 g/mol, XLogP of 34.12, 89 rotatable bonds, 27 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid) is sourced from PubChem (CID 163702932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).