(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H25N3O3 — CID 70710494

IUPAC(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccc(O)c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccn2)C1
InChIInChI=1S/C22H25N3O3/c26-19-6-3-4-16(14-19)22(28)24-12-10-20-17(15-24)7-8-21(27)25(20)13-9-18-5-1-2-11-23-18/h1-6,11,14,17,20,26H,7-10,12-13,15H2/t17-,20+/m0/s1
InChIKeyKZYHJKZBKFACPL-FXAWDEMLSA-N
MW379.46 g/mol
LogP2.48
Rot. Bonds4

About (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70710494) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70710494
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccc(O)c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccn2)C1
InChIInChI=1S/C22H25N3O3/c26-19-6-3-4-16(14-19)22(28)24-12-10-20-17(15-24)7-8-21(27)25(20)13-9-18-5-1-2-11-23-18/h1-6,11,14,17,20,26H,7-10,12-13,15H2/t17-,20+/m0/s1
InChIKeyKZYHJKZBKFACPL-FXAWDEMLSA-N
XLogP2.48
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133118241
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 30877114
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
CID 70710877
(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42406349
(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(4aS,8aR)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582
(4aR,8aS)-6-(1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26274530

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70710494) is (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cccc(O)c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccn2)C1.
What is the InChIKey of (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KZYHJKZBKFACPL-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-19-6-3-4-16(14-19)22(28)24-12-10-20-17(15-24)7-8-21(27)25(20)13-9-18-5-1-2-11-23-18/h1-6,11,14,17,20,26H,7-10,12-13,15H2/t17-,20+/m0/s1.
What are the key properties of (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(3-hydroxybenzoyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70710494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).