(1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate

C52H54FN5O9 — CID 122461659

About (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 122461659) has the molecular formula C52H54FN5O9 and a molecular weight of 912.03 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 122461659
• Molecular Formula: C52H54FN5O9
• Molecular Weight: 912.03 g/mol
• Exact Mass: 911.39
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: O=C(COc1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CC(NC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2F)C1
• InChI: InChI=1S/C52H54FN5O9/c53-44-24-35(28-54-29-46(60)41-16-18-45(59)49-42(41)17-19-47(61)57-49)14-15-43(44)50(63)56-39-26-38(27-39)55-48(62)32-66-40-13-7-12-37(25-40)52(65,36-10-5-2-6-11-36)51(64)67-31-34-20-22-58(23-21-34)30-33-8-3-1-4-9-33/h1-19,24-25,34,38-39,46,54,59-60,65H,20-23,26-32H2,(H,55,62)(H,56,63)(H,57,61)/t38?,39?,46-,52?/m0/s1
• InChIKey: LZMPPLCBPBOIAS-HGCPGEJZSA-N
• XLogP: 5.34
• TPSA: 202.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate (CID 122461659) is (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate is O=C(COc1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CC(NC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2F)C1.

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

The InChIKey is LZMPPLCBPBOIAS-HGCPGEJZSA-N. The full InChI is InChI=1S/C52H54FN5O9/c53-44-24-35(28-54-29-46(60)41-16-18-45(59)49-42(41)17-19-47(61)57-49)14-15-43(44)50(63)56-39-26-38(27-39)55-48(62)32-66-40-13-7-12-37(25-40)52(65,36-10-5-2-6-11-36)51(64)67-31-34-20-22-58(23-21-34)30-33-8-3-1-4-9-33/h1-19,24-25,34,38-39,46,54,59-60,65H,20-23,26-32H2,(H,55,62)(H,56,63)(H,57,61)/t38?,39?,46-,52?/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 912.03 g/mol, XLogP of 5.34, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122461659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).