1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate

C25H38N4O5 — CID 146341169

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCCCC1C(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)OC)CNN1CC1COC1
InChIInChI=1S/C25H38N4O5/c1-6-7-21-20(11-26-28(21)13-18-14-33-15-18)19-8-9-22-23(10-19)27(24(30)34-16(2)3)12-17(4)29(22)25(31)32-5/h8-10,16-18,20-21,26H,6-7,11-15H2,1-5H3/t17-,20?,21?/m0/s1
InChIKeyZANDWURLJYZUMX-RPCJCACASA-N
MW474.60 g/mol
LogP3.73
Rot. Bonds6

About 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 146341169) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID146341169
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCCCC1C(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)OC)CNN1CC1COC1
InChIInChI=1S/C25H38N4O5/c1-6-7-21-20(11-26-28(21)13-18-14-33-15-18)19-8-9-22-23(10-19)27(24(30)34-16(2)3)12-17(4)29(22)25(31)32-5/h8-10,16-18,20-21,26H,6-7,11-15H2,1-5H3/t17-,20?,21?/m0/s1
InChIKeyZANDWURLJYZUMX-RPCJCACASA-N
XLogP3.73
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 146341169) is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate is CCCC1C(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)OC)CNN1CC1COC1.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is ZANDWURLJYZUMX-RPCJCACASA-N. The full InChI is InChI=1S/C25H38N4O5/c1-6-7-21-20(11-26-28(21)13-18-14-33-15-18)19-8-9-22-23(10-19)27(24(30)34-16(2)3)12-17(4)29(22)25(31)32-5/h8-10,16-18,20-21,26H,6-7,11-15H2,1-5H3/t17-,20?,21?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 474.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 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)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 146341169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).