1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

C24H43N5O5 — CID 140685142

IUPAC1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CNN(CC(C)(C)O)C3)CC2N(C(=O)OC2CCCCN2)C[C@@H]1C
InChIInChI=1S/C24H43N5O5/c1-16-13-28(22(30)34-21-7-5-6-10-25-21)20-11-17(8-9-19(20)29(16)23(31)33-4)18-12-26-27(14-18)15-24(2,3)32/h16-21,25-26,32H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?/m0/s1
InChIKeyQGVSDLSMPSSMNN-YADZBRFQSA-N
MW481.64 g/mol
LogP1.74
Rot. Bonds4

About 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (PubChem CID 140685142) has the molecular formula C24H43N5O5 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
PubChem CID140685142
Molecular FormulaC24H43N5O5
Molecular Weight481.64 g/mol
Exact Mass481.33
IUPAC Name1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CNN(CC(C)(C)O)C3)CC2N(C(=O)OC2CCCCN2)C[C@@H]1C
InChIInChI=1S/C24H43N5O5/c1-16-13-28(22(30)34-21-7-5-6-10-25-21)20-11-17(8-9-19(20)29(16)23(31)33-4)18-12-26-27(14-18)15-24(2,3)32/h16-21,25-26,32H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?/m0/s1
InChIKeyQGVSDLSMPSSMNN-YADZBRFQSA-N
XLogP1.74
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate with MolForge

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Related Compounds

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
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
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide
CID 140684619
propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684474
(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid
CID 140737572
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetonitrile
CID 140685223
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]-N-ethylacetamide
CID 140684597
piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684489
(2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684563
(3S)-4-acetyl-N-cyclohexyl-7-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-N,3-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 140685233
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684728

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (CID 140685142) is 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-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-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is COC(=O)N1C2CCC(C3CNN(CC(C)(C)O)C3)CC2N(C(=O)OC2CCCCN2)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The InChIKey is QGVSDLSMPSSMNN-YADZBRFQSA-N. The full InChI is InChI=1S/C24H43N5O5/c1-16-13-28(22(30)34-21-7-5-6-10-25-21)20-11-17(8-9-19(20)29(16)23(31)33-4)18-12-26-27(14-18)15-24(2,3)32/h16-21,25-26,32H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate has a molecular weight of 481.64 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 140685142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).