1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide

C31H32N2O5 — CID 162516428

IUPAC1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(O)COc2ccc3c(-c4ccccc4)c(Cc4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C31H32N2O5/c32-30(35)23-13-15-33(16-14-23)19-24(34)20-37-25-11-12-26-28(18-25)38-31(36)27(17-21-7-3-1-4-8-21)29(26)22-9-5-2-6-10-22/h1-12,18,23-24,34H,13-17,19-20H2,(H2,32,35)
InChIKeyWLCHFLOEYFJRGR-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.99
Rot. Bonds9

About 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide

1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide (PubChem CID 162516428) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
PubChem CID162516428
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(O)COc2ccc3c(-c4ccccc4)c(Cc4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C31H32N2O5/c32-30(35)23-13-15-33(16-14-23)19-24(34)20-37-25-11-12-26-28(18-25)38-31(36)27(17-21-7-3-1-4-8-21)29(26)22-9-5-2-6-10-22/h1-12,18,23-24,34H,13-17,19-20H2,(H2,32,35)
InChIKeyWLCHFLOEYFJRGR-UHFFFAOYSA-N
XLogP3.99
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 45133659
1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516438
1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516398
1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide
CID 162516419
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperidine-4-carboxamide
CID 3519556
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
(2R)-2-hydroxy-2-[1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-yl]acetamide
CID 129490089

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide (CID 162516428) is 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide is NC(=O)C1CCN(CC(O)COc2ccc3c(-c4ccccc4)c(Cc4ccccc4)c(=O)oc3c2)CC1.
What is the InChIKey of 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The InChIKey is WLCHFLOEYFJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c32-30(35)23-13-15-33(16-14-23)19-24(34)20-37-25-11-12-26-28(18-25)38-31(36)27(17-21-7-3-1-4-8-21)29(26)22-9-5-2-6-10-22/h1-12,18,23-24,34H,13-17,19-20H2,(H2,32,35).
What are the key properties of 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide?
1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 162516428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).