(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate

C53H53N5O8 — CID 161199452

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate (PubChem CID 161199452) has the molecular formula C53H53N5O8 and a molecular weight of 888.03 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate
• PubChem CID: 161199452
• Molecular Formula: C53H53N5O8
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.39
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate
• SMILES: COc1cc(C(=O)CCc2ccnc(-c3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)n2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C53H53N5O8/c1-65-48-30-37(15-16-39(48)31-54-32-47(61)43-18-21-46(60)50-44(43)19-22-49(62)57-50)45(59)20-17-42-23-26-55-51(56-42)38-11-8-14-41(29-38)53(64,40-12-6-3-7-13-40)52(63)66-34-36-24-27-58(28-25-36)33-35-9-4-2-5-10-35/h2-16,18-19,21-23,26,29-30,36,47,54,60-61,64H,17,20,24-25,27-28,31-34H2,1H3,(H,57,62)/t47-,53-/m0/s1
• InChIKey: UUUBVTPJBHBCQS-JQBBGQSUSA-N
• XLogP: 7.03
• TPSA: 187.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate (CID 161199452) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate is COc1cc(C(=O)CCc2ccnc(-c3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)n2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is UUUBVTPJBHBCQS-JQBBGQSUSA-N. The full InChI is InChI=1S/C53H53N5O8/c1-65-48-30-37(15-16-39(48)31-54-32-47(61)43-18-21-46(60)50-44(43)19-22-49(62)57-50)45(59)20-17-42-23-26-55-51(56-42)38-11-8-14-41(29-38)53(64,40-12-6-3-7-13-40)52(63)66-34-36-24-27-58(28-25-36)33-35-9-4-2-5-10-35/h2-16,18-19,21-23,26,29-30,36,47,54,60-61,64H,17,20,24-25,27-28,31-34H2,1H3,(H,57,62)/t47-,53-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate has a molecular weight of 888.03 g/mol, XLogP of 7.03, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[4-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]-3-oxopropyl]pyrimidin-2-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 161199452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).