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

C20H36N4O5 — CID 140684879

IUPAC1-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
SMILESCOC(=O)N1C2CCC(C3CNN(CCO)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H36N4O5/c1-13(2)29-19(26)23-11-14(3)24(20(27)28-4)17-6-5-15(9-18(17)23)16-10-21-22(12-16)7-8-25/h13-18,21,25H,5-12H2,1-4H3/t14-,15?,16?,17?,18?/m0/s1
InChIKeyDBACJIOTPUPQOM-NUVRTYOOSA-N
MW412.53 g/mol
LogP1.27
Rot. Bonds4

About 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

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 (PubChem CID 140684879) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID140684879
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Name1-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
SMILESCOC(=O)N1C2CCC(C3CNN(CCO)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H36N4O5/c1-13(2)29-19(26)23-11-14(3)24(20(27)28-4)17-6-5-15(9-18(17)23)16-10-21-22(12-16)7-8-25/h13-18,21,25H,5-12H2,1-4H3/t14-,15?,16?,17?,18?/m0/s1
InChIKeyDBACJIOTPUPQOM-NUVRTYOOSA-N
XLogP1.27
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684723
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
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
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
(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-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
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
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684731
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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C2CCC(C3CNN(CCO)C3)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-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The InChIKey is DBACJIOTPUPQOM-NUVRTYOOSA-N. The full InChI is InChI=1S/C20H36N4O5/c1-13(2)29-19(26)23-11-14(3)24(20(27)28-4)17-6-5-15(9-18(17)23)16-10-21-22(12-16)7-8-25/h13-18,21,25H,5-12H2,1-4H3/t14-,15?,16?,17?,18?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.53 g/mol, XLogP of 1.27, 4 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-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 140684879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).