1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C23H34N4O4 — CID 146340678

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCCCC(CNCCC#N)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)OC
InChIInChI=1S/C23H34N4O4/c1-6-8-19(14-25-12-7-11-24)18-9-10-20-21(13-18)26(22(28)31-16(2)3)15-17(4)27(20)23(29)30-5/h9-10,13,16-17,19,25H,6-8,12,14-15H2,1-5H3/t17-,19?/m0/s1
InChIKeyHBBDNHJCYKYTML-KKFHFHRHSA-N
MW430.55 g/mol
LogP4.40
Rot. Bonds8

About 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 146340678) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID146340678
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCCCC(CNCCC#N)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)OC
InChIInChI=1S/C23H34N4O4/c1-6-8-19(14-25-12-7-11-24)18-9-10-20-21(13-18)26(22(28)31-16(2)3)15-17(4)27(20)23(29)30-5/h9-10,13,16-17,19,25H,6-8,12,14-15H2,1-5H3/t17-,19?/m0/s1
InChIKeyHBBDNHJCYKYTML-KKFHFHRHSA-N
XLogP4.40
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 122531986
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080579
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320858
propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320856
1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123929344
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
4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 122526237
1-O-methyl 4-O-propan-2-yl (2S)-6-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 144846578
propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123167687

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 146340678) is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is CCCC(CNCCC#N)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is HBBDNHJCYKYTML-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-6-8-19(14-25-12-7-11-24)18-9-10-20-21(13-18)26(22(28)31-16(2)3)15-17(4)27(20)23(29)30-5/h9-10,13,16-17,19,25H,6-8,12,14-15H2,1-5H3/t17-,19?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 146340678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).