1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate

C24H31N5O4 — CID 122526243

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CNN(Cc4ccncc4)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H31N5O4/c1-16(2)33-23(30)28-13-17(3)29(24(31)32-4)21-6-5-19(11-22(21)28)20-12-26-27(15-20)14-18-7-9-25-10-8-18/h5-11,16-17,20,26H,12-15H2,1-4H3/t17-,20?/m0/s1
InChIKeyDPNOUJXAPHAPLE-DIMJTDRSSA-N
MW453.54 g/mol
LogP3.51
Rot. Bonds4

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

1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 122526243) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID122526243
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CNN(Cc4ccncc4)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H31N5O4/c1-16(2)33-23(30)28-13-17(3)29(24(31)32-4)21-6-5-19(11-22(21)28)20-12-26-27(15-20)14-18-7-9-25-10-8-18/h5-11,16-17,20,26H,12-15H2,1-4H3/t17-,20?/m0/s1
InChIKeyDPNOUJXAPHAPLE-DIMJTDRSSA-N
XLogP3.51
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate with MolForge

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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-(pyridin-4-ylmethyl)pyrazolidin-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-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 122526243) is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-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-(pyridin-4-ylmethyl)pyrazolidin-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-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C3CNN(Cc4ccncc4)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)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is DPNOUJXAPHAPLE-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-16(2)33-23(30)28-13-17(3)29(24(31)32-4)21-6-5-19(11-22(21)28)20-12-26-27(15-20)14-18-7-9-25-10-8-18/h5-11,16-17,20,26H,12-15H2,1-4H3/t17-,20?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.51, 4 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-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 122526243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).