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

C52H52N4O7S — CID 155441191

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate (PubChem CID 155441191) has the molecular formula C52H52N4O7S and a molecular weight of 877.08 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
• PubChem CID: 155441191
• Molecular Formula: C52H52N4O7S
• Molecular Weight: 877.08 g/mol
• Exact Mass: 876.36
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
• SMILES: Cc1cc(C(=O)NCc2ccc(-c3cccc(C(O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)s2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C52H52N4O7S/c1-34-27-38(15-16-39(34)29-53-31-46(58)43-18-20-45(57)49-44(43)19-22-48(59)55-49)50(60)54-30-42-17-21-47(64-42)37-11-8-14-41(28-37)52(62,40-12-6-3-7-13-40)51(61)63-33-36-23-25-56(26-24-36)32-35-9-4-2-5-10-35/h2-22,27-28,36,46,53,57-58,62H,23-26,29-33H2,1H3,(H,54,60)(H,55,59)/t46-,52?/m0/s1
• InChIKey: VNGNNFHVUXIVDL-XPZPXZBNSA-N
• XLogP: 7.72
• TPSA: 164.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.08
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate (CID 155441191) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate is Cc1cc(C(=O)NCc2ccc(-c3cccc(C(O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)s2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is VNGNNFHVUXIVDL-XPZPXZBNSA-N. The full InChI is InChI=1S/C52H52N4O7S/c1-34-27-38(15-16-39(34)29-53-31-46(58)43-18-20-45(57)49-44(43)19-22-48(59)55-49)50(60)54-30-42-17-21-47(64-42)37-11-8-14-41(28-37)52(62,40-12-6-3-7-13-40)51(61)63-33-36-23-25-56(26-24-36)32-35-9-4-2-5-10-35/h2-22,27-28,36,46,53,57-58,62H,23-26,29-33H2,1H3,(H,54,60)(H,55,59)/t46-,52?/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate has a molecular weight of 877.08 g/mol, XLogP of 7.72, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 155441191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).