1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone

C21H30N2O2 — CID 29002080

IUPAC1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C2CCOCC2)C1
InChIInChI=1S/C21H30N2O2/c24-21(15-17-5-2-1-3-6-17)22-12-8-20-18(16-22)7-4-11-23(20)19-9-13-25-14-10-19/h1-3,5-6,18-20H,4,7-16H2/t18-,20+/m1/s1
InChIKeyZRWQLHOPZSAFBK-QUCCMNQESA-N
MW342.48 g/mol
LogP2.72
Rot. Bonds3

About 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone

1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone (PubChem CID 29002080) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
PubChem CID29002080
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C2CCOCC2)C1
InChIInChI=1S/C21H30N2O2/c24-21(15-17-5-2-1-3-6-17)22-12-8-20-18(16-22)7-4-11-23(20)19-9-13-25-14-10-19/h1-3,5-6,18-20H,4,7-16H2/t18-,20+/m1/s1
InChIKeyZRWQLHOPZSAFBK-QUCCMNQESA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone with MolForge

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Related Compounds

(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
CID 138009248
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42327079
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42470943
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
(5R)-7-(oxan-4-yl)-2-(2-phenylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97109908
1-[(1S,5R)-6-(1-benzylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(4-chlorophenyl)ethanone
CID 97401651
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
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1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The IUPAC name of 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone (CID 29002080) is 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C2CCOCC2)C1.
What is the InChIKey of 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The InChIKey is ZRWQLHOPZSAFBK-QUCCMNQESA-N. The full InChI is InChI=1S/C21H30N2O2/c24-21(15-17-5-2-1-3-6-17)22-12-8-20-18(16-22)7-4-11-23(20)19-9-13-25-14-10-19/h1-3,5-6,18-20H,4,7-16H2/t18-,20+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone has a molecular weight of 342.48 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone is sourced from PubChem (CID 29002080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).