1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C25H41N3O3 — CID 140684285

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(N4CCOCC4)CC3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C25H41N3O3/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-31-14-12-26/h17,19-24H,3-16H2,1-2H3/t17-,19?,21?,22?,23?,24?/m0/s1
InChIKeyFKRUCSWQQYWMTA-WNLJBGLLSA-N
MW431.62 g/mol
LogP2.90
Rot. Bonds3

About 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684285) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684285
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(N4CCOCC4)CC3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C25H41N3O3/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-31-14-12-26/h17,19-24H,3-16H2,1-2H3/t17-,19?,21?,22?,23?,24?/m0/s1
InChIKeyFKRUCSWQQYWMTA-WNLJBGLLSA-N
XLogP2.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-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)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684285) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(N4CCOCC4)CC3)CC2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is FKRUCSWQQYWMTA-WNLJBGLLSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-31-14-12-26/h17,19-24H,3-16H2,1-2H3/t17-,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 431.62 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).