[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C22H32N2O3 — CID 126467263

IUPAC[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)C2COc3ccccc3O2)C1
InChIInChI=1S/C22H32N2O3/c1-16(2)9-12-23-13-10-18-17(14-23)6-5-11-24(18)22(25)21-15-26-19-7-3-4-8-20(19)27-21/h3-4,7-8,16-18,21H,5-6,9-15H2,1-2H3/t17-,18-,21?/m1/s1
InChIKeyZLCDHDDEQBBCGX-FYQIFJIOSA-N
MW372.51 g/mol
LogP3.19
Rot. Bonds4

About [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 126467263) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID126467263
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)C2COc3ccccc3O2)C1
InChIInChI=1S/C22H32N2O3/c1-16(2)9-12-23-13-10-18-17(14-23)6-5-11-24(18)22(25)21-15-26-19-7-3-4-8-20(19)27-21/h3-4,7-8,16-18,21H,5-6,9-15H2,1-2H3/t17-,18-,21?/m1/s1
InChIKeyZLCDHDDEQBBCGX-FYQIFJIOSA-N
XLogP3.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428008
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
2,3-dihydro-1,4-benzodioxin-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62467002
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541272
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 126467263) is [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CC(C)CCN1CC[C@@H]2[C@H](CCCN2C(=O)C2COc3ccccc3O2)C1.
What is the InChIKey of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is ZLCDHDDEQBBCGX-FYQIFJIOSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16(2)9-12-23-13-10-18-17(14-23)6-5-11-24(18)22(25)21-15-26-19-7-3-4-8-20(19)27-21/h3-4,7-8,16-18,21H,5-6,9-15H2,1-2H3/t17-,18-,21?/m1/s1.
What are the key properties of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 372.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 126467263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).