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

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 Name: 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
• Molecular Formula: C₅₁H₄₇ClN₈O₆
• Molecular Weight: 903.44 g/mol
• Exact Mass: 902.33
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: GRWBSDIHOLLRMY-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.44
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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).

Sources

• PubChem CID 123172931 — identifiers, structure, computed properties (public domain)

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