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

C24H30N4O5 — CID 144846578

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-6-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(-c3ccc(CCCC(N)=O)nc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H30N4O5/c1-15(2)33-23(30)27-14-16(3)28(24(31)32-4)20-11-9-17(12-21(20)27)18-8-10-19(26-13-18)6-5-7-22(25)29/h8-13,15-16H,5-7,14H2,1-4H3,(H2,25,29)/t16-/m0/s1
InChIKeyGBXZMMDUWKXOGH-INIZCTEOSA-N
MW454.53 g/mol
LogP3.88
Rot. Bonds6

About 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

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 (PubChem CID 144846578) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-6-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID144846578
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-6-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(-c3ccc(CCCC(N)=O)nc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H30N4O5/c1-15(2)33-23(30)27-14-16(3)28(24(31)32-4)20-11-9-17(12-21(20)27)18-8-10-19(26-13-18)6-5-7-22(25)29/h8-13,15-16H,5-7,14H2,1-4H3,(H2,25,29)/t16-/m0/s1
InChIKeyGBXZMMDUWKXOGH-INIZCTEOSA-N
XLogP3.88
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-O-methyl 4-O-propan-2-yl 6-bromo-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123540281
1-O-methyl 4-O-(oxetan-3-yl) (2S)-6-[6-(cyclopropylmethyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341206
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118317899
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870
1-O-methyl 4-O-propan-2-yl 6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341073
1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118080745
1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123929344
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
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
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1c2ccc(-c3ccc(CCCC(N)=O)nc3)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-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is GBXZMMDUWKXOGH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15(2)33-23(30)27-14-16(3)28(24(31)32-4)20-11-9-17(12-21(20)27)18-8-10-19(26-13-18)6-5-7-22(25)29/h8-13,15-16H,5-7,14H2,1-4H3,(H2,25,29)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.53 g/mol, XLogP of 3.88, 6 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-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 144846578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).