[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone

C21H26N2O4 — CID 135098413

IUPAC[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3ccc(Oc4ccccc4)o3)C[C@@H]12
InChIInChI=1S/C21H26N2O4/c1-22-12-5-10-21(15-24)11-13-23(14-18(21)22)20(25)17-8-9-19(27-17)26-16-6-3-2-4-7-16/h2-4,6-9,18,24H,5,10-15H2,1H3/t18-,21-/m1/s1
InChIKeyPRWQOLLOLBFWRW-WIYYLYMNSA-N
MW370.45 g/mol
LogP2.99
Rot. Bonds4

About [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone (PubChem CID 135098413) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone
PubChem CID135098413
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)c3ccc(Oc4ccccc4)o3)C[C@@H]12
InChIInChI=1S/C21H26N2O4/c1-22-12-5-10-21(15-24)11-13-23(14-18(21)22)20(25)17-8-9-19(27-17)26-16-6-3-2-4-7-16/h2-4,6-9,18,24H,5,10-15H2,1H3/t18-,21-/m1/s1
InChIKeyPRWQOLLOLBFWRW-WIYYLYMNSA-N
XLogP2.99
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 95885617
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 135116676
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 56891178
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(5-phenoxyfuran-2-yl)methanone
CID 166216191
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
CID 154918447
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
[4-(methylamino)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 119561915
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 135120241
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 135090690

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone?
The IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone (CID 135098413) is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone is CN1CCC[C@]2(CO)CCN(C(=O)c3ccc(Oc4ccccc4)o3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone?
The InChIKey is PRWQOLLOLBFWRW-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-22-12-5-10-21(15-24)11-13-23(14-18(21)22)20(25)17-8-9-19(27-17)26-16-6-3-2-4-7-16/h2-4,6-9,18,24H,5,10-15H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone?
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone is sourced from PubChem (CID 135098413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).