ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate

C36H32N4O3 — CID 139661325

IUPACethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(c3ccc(OCc4ccccc4)cc3)n3ccnc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C36H32N4O3/c1-3-42-36(41)31-22-38-33-29(34(31)39-32-15-8-7-10-25(32)2)13-9-14-30(33)35(40-21-20-37-24-40)27-16-18-28(19-17-27)43-23-26-11-5-4-6-12-26/h4-22,24,35H,3,23H2,1-2H3,(H,38,39)
InChIKeyYLGJWOMXZFZIBX-UHFFFAOYSA-N
MW568.68 g/mol
LogP7.88
Rot. Bonds10

About ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate

ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate (PubChem CID 139661325) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
PubChem CID139661325
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Nameethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(c3ccc(OCc4ccccc4)cc3)n3ccnc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C36H32N4O3/c1-3-42-36(41)31-22-38-33-29(34(31)39-32-15-8-7-10-25(32)2)13-9-14-30(33)35(40-21-20-37-24-40)27-16-18-28(19-17-27)43-23-26-11-5-4-6-12-26/h4-22,24,35H,3,23H2,1-2H3,(H,38,39)
InChIKeyYLGJWOMXZFZIBX-UHFFFAOYSA-N
XLogP7.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
CID 10602637
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11213310
3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(3-methyl-3H-imidazol-4-yl)-pyridin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11248201
3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(2,3-dimethyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11260078
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11271115
2-[5-(3-Benzyl-2-methyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11295833
2-[5-(3-Benzyl-3H-imidazol-4-yl)-pyridin-2-yl]-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11410087
3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
Jnj-10258859
CID 10074226
3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10907083
2-{5-[4-(2-Diethylamino-ethoxy)-phenyl]-pyrimidin-2-yl}-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11028215
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-4-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11190376

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate (CID 139661325) is ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(c3ccc(OCc4ccccc4)cc3)n3ccnc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The InChIKey is YLGJWOMXZFZIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-3-42-36(41)31-22-38-33-29(34(31)39-32-15-8-7-10-25(32)2)13-9-14-30(33)35(40-21-20-37-24-40)27-16-18-28(19-17-27)43-23-26-11-5-4-6-12-26/h4-22,24,35H,3,23H2,1-2H3,(H,38,39).
What are the key properties of ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate?
ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[imidazol-1-yl-(4-phenylmethoxyphenyl)methyl]-4-(2-methylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 139661325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).