2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C46H41N5O4 — CID 123708034

About 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 123708034) has the molecular formula C46H41N5O4 and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 123708034
• Molecular Formula: C46H41N5O4
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.32
• IUPAC Name: 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: O=C(C(O)c1ccccc1)N1CCCC1c1ccc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(O)c6ccccc6)[nH]c5c4)cc3)cc2n1
• InChI: InChI=1S/C46H41N5O4/c52-42(32-9-3-1-4-10-32)45(54)50-25-7-13-40(50)37-24-21-31-19-20-34(27-38(31)47-37)29-15-17-30(18-16-29)35-22-23-36-39(28-35)49-44(48-36)41-14-8-26-51(41)46(55)43(53)33-11-5-2-6-12-33/h1-6,9-12,15-24,27-28,40-43,52-53H,7-8,13-14,25-26H2,(H,48,49)
• InChIKey: XCEFLDRKWMSHLW-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 123708034) is 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(C(O)c1ccccc1)N1CCCC1c1ccc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(O)c6ccccc6)[nH]c5c4)cc3)cc2n1.

What is the InChIKey of 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is XCEFLDRKWMSHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N5O4/c52-42(32-9-3-1-4-10-32)45(54)50-25-7-13-40(50)37-24-21-31-19-20-34(27-38(31)47-37)29-15-17-30(18-16-29)35-22-23-36-39(28-35)49-44(48-36)41-14-8-26-51(41)46(55)43(53)33-11-5-2-6-12-33/h1-6,9-12,15-24,27-28,40-43,52-53H,7-8,13-14,25-26H2,(H,48,49).

What are the key properties of 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 727.87 g/mol, XLogP of 8.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[2-[7-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 123708034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).