1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C19H32N2O3 — CID 140684734

IUPAC1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(CC2CCCC3OCOC23)C[C@@H]1C
InChIInChI=1S/C19H32N2O3/c1-13-10-20(11-15-6-5-9-18-19(15)24-12-23-18)16-7-3-4-8-17(16)21(13)14(2)22/h13,15-19H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m0/s1
InChIKeyLEVFOOVPWKPRKX-RLWQEURSSA-N
MW336.48 g/mol
LogP2.39
Rot. Bonds2

About 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684734) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684734
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(CC2CCCC3OCOC23)C[C@@H]1C
InChIInChI=1S/C19H32N2O3/c1-13-10-20(11-15-6-5-9-18-19(15)24-12-23-18)16-7-3-4-8-17(16)21(13)14(2)22/h13,15-19H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m0/s1
InChIKeyLEVFOOVPWKPRKX-RLWQEURSSA-N
XLogP2.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684734) is 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCCCC2N(CC2CCCC3OCOC23)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is LEVFOOVPWKPRKX-RLWQEURSSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-13-10-20(11-15-6-5-9-18-19(15)24-12-23-18)16-7-3-4-8-17(16)21(13)14(2)22/h13,15-19H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 336.48 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).