(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide

C20H26N4O3 — CID 58024499

IUPAC(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)[C@H]2CNCC[C@@H]2NC1=O
InChIInChI=1S/C20H26N4O3/c25-18-15-12-21-9-8-16(15)23-20(27)17(18)19(26)22-13-4-6-14(7-5-13)24-10-2-1-3-11-24/h4-7,15-16,21,25H,1-3,8-12H2,(H,22,26)(H,23,27)/t15-,16-/m0/s1
InChIKeyPTPFNCMYVPFELC-HOTGVXAUSA-N
MW370.45 g/mol
LogP1.54
Rot. Bonds3

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

(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide (PubChem CID 58024499) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
PubChem CID58024499
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)[C@H]2CNCC[C@@H]2NC1=O
InChIInChI=1S/C20H26N4O3/c25-18-15-12-21-9-8-16(15)23-20(27)17(18)19(26)22-13-4-6-14(7-5-13)24-10-2-1-3-11-24/h4-7,15-16,21,25H,1-3,8-12H2,(H,22,26)(H,23,27)/t15-,16-/m0/s1
InChIKeyPTPFNCMYVPFELC-HOTGVXAUSA-N
XLogP1.54
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.54
H-Bond Donors ≤ 54
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

N-(4-cyclohexylphenyl)-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
CID 58024567
(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
4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide
CID 58024538
N-(4-piperidin-1-ylphenyl)-1,2,4a,5,6,7,8,8a-octahydro-1,7-naphthyridine-3-carboxamide
CID 91516842
(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
CID 91408342
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-(azetidin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 64617395
(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 103813730
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
6-(azonan-1-yl)-N-[(3R)-pyrrolidin-3-yl]cyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 139502337
N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
CID 64562834

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide?
The IUPAC name of (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) is (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide is O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)[C@H]2CNCC[C@@H]2NC1=O.
What is the InChIKey of (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide?
The InChIKey is PTPFNCMYVPFELC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-18-15-12-21-9-8-16(15)23-20(27)17(18)19(26)22-13-4-6-14(7-5-13)24-10-2-1-3-11-24/h4-7,15-16,21,25H,1-3,8-12H2,(H,22,26)(H,23,27)/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide?
(4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 58024499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).