1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C26H42N2O4 — CID 140685146

IUPAC1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCCC(C4CCCO4)C3)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C26H42N2O4/c1-17-16-27(26(30)25-9-5-13-32-25)23-15-20(10-11-22(23)28(17)18(2)29)19-6-3-7-21(14-19)24-8-4-12-31-24/h17,19-25H,3-16H2,1-2H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyRPVBBEOYCJUEPN-JZBJHPQTSA-N
MW446.63 g/mol
LogP3.77
Rot. Bonds3

About 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140685146) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140685146
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCCC(C4CCCO4)C3)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C26H42N2O4/c1-17-16-27(26(30)25-9-5-13-32-25)23-15-20(10-11-22(23)28(17)18(2)29)19-6-3-7-21(14-19)24-8-4-12-31-24/h17,19-25H,3-16H2,1-2H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyRPVBBEOYCJUEPN-JZBJHPQTSA-N
XLogP3.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140685146) is 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCCC(C4CCCO4)C3)CC2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is RPVBBEOYCJUEPN-JZBJHPQTSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-17-16-27(26(30)25-9-5-13-32-25)23-15-20(10-11-22(23)28(17)18(2)29)19-6-3-7-21(14-19)24-8-4-12-31-24/h17,19-25H,3-16H2,1-2H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 446.63 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-[3-(oxolan-2-yl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140685146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).