4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide

C21H26N2O4 — CID 58024538

IUPAC4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C2CCCCC2OC1=O
InChIInChI=1S/C21H26N2O4/c24-19-16-6-2-3-7-17(16)27-21(26)18(19)20(25)22-14-8-10-15(11-9-14)23-12-4-1-5-13-23/h8-11,16-17,24H,1-7,12-13H2,(H,22,25)
InChIKeyOCCVXMHDEGUCQM-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.54
Rot. Bonds3

About 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide

4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide (PubChem CID 58024538) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide
PubChem CID58024538
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C2CCCCC2OC1=O
InChIInChI=1S/C21H26N2O4/c24-19-16-6-2-3-7-17(16)27-21(26)18(19)20(25)22-14-8-10-15(11-9-14)23-12-4-1-5-13-23/h8-11,16-17,24H,1-7,12-13H2,(H,22,25)
InChIKeyOCCVXMHDEGUCQM-UHFFFAOYSA-N
XLogP3.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
CID 58024499
(4aS,8aS)-6-ethyl-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-3-carboxamide
CID 58024653
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
2-bromo-N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]benzamide
CID 1055999
1-N-cyclopentyl-4-N-(4-piperidin-1-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145891
6-N-cyclohexyl-2-N-(4-pyrrolidin-1-ylphenyl)pyridine-2,6-dicarboxamide
CID 109095385
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
2-(aminomethyl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 110451835
2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289649

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide (CID 58024538) is 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide is O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C2CCCCC2OC1=O.
What is the InChIKey of 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide?
The InChIKey is OCCVXMHDEGUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19-16-6-2-3-7-17(16)27-21(26)18(19)20(25)22-14-8-10-15(11-9-14)23-12-4-1-5-13-23/h8-11,16-17,24H,1-7,12-13H2,(H,22,25).
What are the key properties of 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide?
4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide is sourced from PubChem (CID 58024538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).