(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate

C32H37N3O5 — CID 145136063

IUPAC(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate
SMILESO=CNCCCNC(=O)c1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIInChI=1S/C32H37N3O5/c36-24-33-17-8-18-34-30(37)27-11-7-14-29(21-27)32(39,28-12-5-2-6-13-28)31(38)40-23-26-15-19-35(20-16-26)22-25-9-3-1-4-10-25/h1-7,9-14,21,24,26,39H,8,15-20,22-23H2,(H,33,36)(H,34,37)
InChIKeyQLWMDDXPXBDOGC-UHFFFAOYSA-N
MW543.66 g/mol
LogP3.24
Rot. Bonds13

About (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 145136063) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate
PubChem CID145136063
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate
SMILESO=CNCCCNC(=O)c1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIInChI=1S/C32H37N3O5/c36-24-33-17-8-18-34-30(37)27-11-7-14-29(21-27)32(39,28-12-5-2-6-13-28)31(38)40-23-26-15-19-35(20-16-26)22-25-9-3-1-4-10-25/h1-7,9-14,21,24,26,39H,8,15-20,22-23H2,(H,33,36)(H,34,37)
InChIKeyQLWMDDXPXBDOGC-UHFFFAOYSA-N
XLogP3.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate
CID 131749183
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122461733
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122455409
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
CID 134169268
(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
(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-[3-[3-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate
CID 140734553
(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122461643
(1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122461737

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate (CID 145136063) is (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate is O=CNCCCNC(=O)c1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is QLWMDDXPXBDOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c36-24-33-17-8-18-34-30(37)27-11-7-14-29(21-27)32(39,28-12-5-2-6-13-28)31(38)40-23-26-15-19-35(20-16-26)22-25-9-3-1-4-10-25/h1-7,9-14,21,24,26,39H,8,15-20,22-23H2,(H,33,36)(H,34,37).
What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate?
(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 543.66 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 145136063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).