(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

C22H30N4O3 — CID 58024653

IUPAC(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
SMILESCCN1CC[C@@H]2NC(=O)C(C(=O)Nc3ccc(N4CCCCC4)cc3)=C(O)[C@H]2C1
InChIInChI=1S/C22H30N4O3/c1-2-25-13-10-18-17(14-25)20(27)19(22(29)24-18)21(28)23-15-6-8-16(9-7-15)26-11-4-3-5-12-26/h6-9,17-18,27H,2-5,10-14H2,1H3,(H,23,28)(H,24,29)/t17-,18-/m0/s1
InChIKeyLUSUVDINLBJMCC-ROUUACIJSA-N
MW398.51 g/mol
LogP2.27
Rot. Bonds4

About (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

(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 (PubChem CID 58024653) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58024653
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(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
SMILESCCN1CC[C@@H]2NC(=O)C(C(=O)Nc3ccc(N4CCCCC4)cc3)=C(O)[C@H]2C1
InChIInChI=1S/C22H30N4O3/c1-2-25-13-10-18-17(14-25)20(27)19(22(29)24-18)21(28)23-15-6-8-16(9-7-15)26-11-4-3-5-12-26/h6-9,17-18,27H,2-5,10-14H2,1H3,(H,23,28)(H,24,29)/t17-,18-/m0/s1
InChIKeyLUSUVDINLBJMCC-ROUUACIJSA-N
XLogP2.27
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.27
H-Bond Donors ≤ 53
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'}

Analyze (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 with MolForge

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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
4-hydroxy-2-oxo-N-(4-piperidin-1-ylphenyl)-4a,5,6,7,8,8a-hexahydrochromene-3-carboxamide
CID 58024538
3-(4-ethylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109017734
(4aS,7aR)-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carboxamide
CID 91408342
N-(4-cyclohexylphenyl)-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridine-3-carboxamide
CID 58024567
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
2-(azetidin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 64617395

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC[C@@H]2NC(=O)C(C(=O)Nc3ccc(N4CCCCC4)cc3)=C(O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is LUSUVDINLBJMCC-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-25-13-10-18-17(14-25)20(27)19(22(29)24-18)21(28)23-15-6-8-16(9-7-15)26-11-4-3-5-12-26/h6-9,17-18,27H,2-5,10-14H2,1H3,(H,23,28)(H,24,29)/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58024653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).