3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid

C51H47ClN8O6 — CID 123172931

IUPAC3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccnc(CN(C)CCOc2ccc(-c3nc(-c4ccncc4)c(-c4cccc(C(=O)O)c4Cl)[nH]3)cc2)c1
InChIInChI=1S/C51H47ClN8O6/c1-31-39(7-5-8-40(31)50(61)62)46-45(56-49(57-46)34-11-15-37(16-12-34)65-27-25-59(2)3)35-21-24-54-36(29-35)30-60(4)26-28-66-38-17-13-33(14-18-38)48-55-44(32-19-22-53-23-20-32)47(58-48)41-9-6-10-42(43(41)52)51(63)64/h5-24,29H,25-28,30H2,1-4H3,(H,55,58)(H,56,57)(H,61,62)(H,63,64)
InChIKeyGRWBSDIHOLLRMY-UHFFFAOYSA-N
MW903.44 g/mol
LogP9.73
Rot. Bonds18

About 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid

3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid (PubChem CID 123172931) has the molecular formula C51H47ClN8O6 and a molecular weight of 903.44 g/mol. Its IUPAC name is 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid
PubChem CID123172931
Molecular FormulaC51H47ClN8O6
Molecular Weight903.44 g/mol
Exact Mass902.33
IUPAC Name3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccnc(CN(C)CCOc2ccc(-c3nc(-c4ccncc4)c(-c4cccc(C(=O)O)c4Cl)[nH]3)cc2)c1
InChIInChI=1S/C51H47ClN8O6/c1-31-39(7-5-8-40(31)50(61)62)46-45(56-49(57-46)34-11-15-37(16-12-34)65-27-25-59(2)3)35-21-24-54-36(29-35)30-60(4)26-28-66-38-17-13-33(14-18-38)48-55-44(32-19-22-53-23-20-32)47(58-48)41-9-6-10-42(43(41)52)51(63)64/h5-24,29H,25-28,30H2,1-4H3,(H,55,58)(H,56,57)(H,61,62)(H,63,64)
InChIKeyGRWBSDIHOLLRMY-UHFFFAOYSA-N
XLogP9.73
TPSA182.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.44
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]naphthalene-2-carboxylic acid
CID 71525071
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
CID 177378812
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-fluorobenzoic acid
CID 68273332
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid
CID 68273354
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid
CID 68273356
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-(trifluoromethyl)benzoic acid
CID 68273413
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid
CID 68273415
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-fluorobenzoic acid
CID 68273791
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-fluorobenzoic acid
CID 68273794
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-2-(trifluoromethyl)benzoic acid
CID 68273800
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-2-fluorobenzoic acid
CID 68273808
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-fluorobenzoic acid
CID 68273814

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid (CID 123172931) is 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccnc(CN(C)CCOc2ccc(-c3nc(-c4ccncc4)c(-c4cccc(C(=O)O)c4Cl)[nH]3)cc2)c1.
What is the InChIKey of 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid?
The InChIKey is GRWBSDIHOLLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47ClN8O6/c1-31-39(7-5-8-40(31)50(61)62)46-45(56-49(57-46)34-11-15-37(16-12-34)65-27-25-59(2)3)35-21-24-54-36(29-35)30-60(4)26-28-66-38-17-13-33(14-18-38)48-55-44(32-19-22-53-23-20-32)47(58-48)41-9-6-10-42(43(41)52)51(63)64/h5-24,29H,25-28,30H2,1-4H3,(H,55,58)(H,56,57)(H,61,62)(H,63,64).
What are the key properties of 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid?
3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid has a molecular weight of 903.44 g/mol, XLogP of 9.73, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-[4-[5-(3-carboxy-2-chlorophenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethyl-methylamino]methyl]-4-pyridinyl]-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-imidazol-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 123172931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).