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

C52H55N5O9 — CID 122455563

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122455563) has the molecular formula C52H55N5O9 and a molecular weight of 894.04 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122455563
• Molecular Formula: C52H55N5O9
• Molecular Weight: 894.04 g/mol
• Exact Mass: 893.40
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CN(C(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1
• InChI: InChI=1S/C52H55N5O9/c58-45-20-18-43(44-19-21-47(60)55-49(44)45)46(59)29-53-25-22-35-14-16-38(17-15-35)50(62)57-31-41(32-57)54-48(61)34-65-42-13-7-12-40(28-42)52(64,39-10-5-2-6-11-39)51(63)66-33-37-23-26-56(27-24-37)30-36-8-3-1-4-9-36/h1-21,28,37,41,46,53,58-59,64H,22-27,29-34H2,(H,54,61)(H,55,60)/t46-,52-/m0/s1
• InChIKey: NVBIHFKIGXSPRD-ZSXPQNSQSA-N
• XLogP: 4.81
• TPSA: 193.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.04
LogP ≤ 5	4.81
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 (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122455563) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CN(C(=O)c2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1.

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

The InChIKey is NVBIHFKIGXSPRD-ZSXPQNSQSA-N. The full InChI is InChI=1S/C52H55N5O9/c58-45-20-18-43(44-19-21-47(60)55-49(44)45)46(59)29-53-25-22-35-14-16-38(17-15-35)50(62)57-31-41(32-57)54-48(61)34-65-42-13-7-12-40(28-42)52(64,39-10-5-2-6-11-39)51(63)66-33-37-23-26-56(27-24-37)30-36-8-3-1-4-9-36/h1-21,28,37,41,46,53,58-59,64H,22-27,29-34H2,(H,54,61)(H,55,60)/t46-,52-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 894.04 g/mol, XLogP of 4.81, 18 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 (2S)-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122455563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).