(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate

C50H53ClN4O9 — CID 122461588

About (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 122461588) has the molecular formula C50H53ClN4O9 and a molecular weight of 889.45 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 122461588
• Molecular Formula: C50H53ClN4O9
• Molecular Weight: 889.45 g/mol
• Exact Mass: 888.35
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: COc1cc(C(=O)NCCCOc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C50H53ClN4O9/c1-62-45-28-41(42(51)26-35(45)29-52-30-44(57)39-16-18-43(56)47-40(39)17-19-46(58)54-47)48(59)53-22-9-25-63-38-15-8-14-37(27-38)50(61,36-12-6-3-7-13-36)49(60)64-32-34-20-23-55(24-21-34)31-33-10-4-2-5-11-33/h2-8,10-19,26-28,34,44,52,56-57,61H,9,20-25,29-32H2,1H3,(H,53,59)(H,54,58)/t44-,50?/m0/s1
• InChIKey: SHVJTIPBUHAPKM-SDKLCPAFSA-N
• XLogP: 6.61
• TPSA: 182.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	889.45
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate (CID 122461588) is (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate is COc1cc(C(=O)NCCCOc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate?

The InChIKey is SHVJTIPBUHAPKM-SDKLCPAFSA-N. The full InChI is InChI=1S/C50H53ClN4O9/c1-62-45-28-41(42(51)26-35(45)29-52-30-44(57)39-16-18-43(56)47-40(39)17-19-46(58)54-47)48(59)53-22-9-25-63-38-15-8-14-37(27-38)50(61,36-12-6-3-7-13-36)49(60)64-32-34-20-23-55(24-21-34)31-33-10-4-2-5-11-33/h2-8,10-19,26-28,34,44,52,56-57,61H,9,20-25,29-32H2,1H3,(H,53,59)(H,54,58)/t44-,50?/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 889.45 g/mol, XLogP of 6.61, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]propoxy]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122461588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).