1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

C23H42N4O5 — CID 118080649

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C(CN)CNC3CCOCC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C23H42N4O5/c1-15(2)32-22(28)26-14-16(3)27(23(29)30-4)20-6-5-17(11-21(20)26)18(12-24)13-25-19-7-9-31-10-8-19/h15-21,25H,5-14,24H2,1-4H3/t16-,17?,18?,20?,21?/m0/s1
InChIKeyAQPJLWJPTYYJGM-AENJHZEASA-N
MW454.61 g/mol
LogP2.18
Rot. Bonds6

About 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (PubChem CID 118080649) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
PubChem CID118080649
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C(CN)CNC3CCOCC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C23H42N4O5/c1-15(2)32-22(28)26-14-16(3)27(23(29)30-4)20-6-5-17(11-21(20)26)18(12-24)13-25-19-7-9-31-10-8-19/h15-21,25H,5-14,24H2,1-4H3/t16-,17?,18?,20?,21?/m0/s1
InChIKeyAQPJLWJPTYYJGM-AENJHZEASA-N
XLogP2.18
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 118080601
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684924
methyl 4-(1-cyclobutyloxyethenyl)-2-methyl-6-[1-(methylamino)butan-2-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 144846803
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684858
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684879
2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
CID 140685065
propan-2-yl (3S)-4-acetyl-7-[1-[2-fluoroethyl(methyl)amino]butan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 144846527
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(imidazolidin-4-ylmethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684706
propan-2-yl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684783
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(1,3-oxazolidin-2-ylmethylcarbamoyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684377
propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684319
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (CID 118080649) is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is COC(=O)N1C2CCC(C(CN)CNC3CCOCC3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The InChIKey is AQPJLWJPTYYJGM-AENJHZEASA-N. The full InChI is InChI=1S/C23H42N4O5/c1-15(2)32-22(28)26-14-16(3)27(23(29)30-4)20-6-5-17(11-21(20)26)18(12-24)13-25-19-7-9-31-10-8-19/h15-21,25H,5-14,24H2,1-4H3/t16-,17?,18?,20?,21?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate has a molecular weight of 454.61 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118080649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).