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

C51H50N4O7S — CID 137446091

IUPAC(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate
SMILESO=C(NCc1cc(-c2ccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)cc2)cs1)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C51H50N4O7S/c56-45-21-19-43(44-20-22-47(58)54-48(44)45)46(57)30-52-28-34-11-13-38(14-12-34)49(59)53-29-42-27-39(33-63-42)37-15-17-41(18-16-37)51(61,40-9-5-2-6-10-40)50(60)62-32-36-23-25-55(26-24-36)31-35-7-3-1-4-8-35/h1-22,27,33,36,46,52,56-57,61H,23-26,28-32H2,(H,53,59)(H,54,58)
InChIKeyBYKSVOWCVYVQIN-UHFFFAOYSA-N
MW863.05 g/mol
LogP7.41
Rot. Bonds16

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate (PubChem CID 137446091) has the molecular formula C51H50N4O7S and a molecular weight of 863.05 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate
PubChem CID137446091
Molecular FormulaC51H50N4O7S
Molecular Weight863.05 g/mol
Exact Mass862.34
IUPAC Name(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate
SMILESO=C(NCc1cc(-c2ccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)cc2)cs1)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C51H50N4O7S/c56-45-21-19-43(44-20-22-47(58)54-48(44)45)46(57)30-52-28-34-11-13-38(14-12-34)49(59)53-29-42-27-39(33-63-42)37-15-17-41(18-16-37)51(61,40-9-5-2-6-10-40)50(60)62-32-36-23-25-55(26-24-36)31-35-7-3-1-4-8-35/h1-22,27,33,36,46,52,56-57,61H,23-26,28-32H2,(H,53,59)(H,54,58)
InChIKeyBYKSVOWCVYVQIN-UHFFFAOYSA-N
XLogP7.41
TPSA164.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 57.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
CID 135158595
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
CID 122455896
(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
(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180040
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]cyclohexyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122489246
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158572
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158620
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122489161
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122489159
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158527
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158530

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate (CID 137446091) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate is O=C(NCc1cc(-c2ccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)cc2)cs1)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate?
The InChIKey is BYKSVOWCVYVQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N4O7S/c56-45-21-19-43(44-20-22-47(58)54-48(44)45)46(57)30-52-28-34-11-13-38(14-12-34)49(59)53-29-42-27-39(33-63-42)37-15-17-41(18-16-37)51(61,40-9-5-2-6-10-40)50(60)62-32-36-23-25-55(26-24-36)31-35-7-3-1-4-8-35/h1-22,27,33,36,46,52,56-57,61H,23-26,28-32H2,(H,53,59)(H,54,58).
What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate?
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate has a molecular weight of 863.05 g/mol, XLogP of 7.41, 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-[4-[5-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-3-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 137446091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).