methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

C18H21N5O3 — CID 118317792

IUPACmethyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cn(C)nn3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C18H21N5O3/c1-11-9-22(17(24)12-4-5-12)16-8-13(14-10-21(2)20-19-14)6-7-15(16)23(11)18(25)26-3/h6-8,10-12H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyUNRUEFUFFGBDRN-NSHDSACASA-N
MW355.40 g/mol
LogP2.20
Rot. Bonds2

About methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317792) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317792
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cn(C)nn3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C18H21N5O3/c1-11-9-22(17(24)12-4-5-12)16-8-13(14-10-21(2)20-19-14)6-7-15(16)23(11)18(25)26-3/h6-8,10-12H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyUNRUEFUFFGBDRN-NSHDSACASA-N
XLogP2.20
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
[4-[1,4-bis(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 123714394
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
1-[4-(cyclopropanecarbonyl)-2-methyl-6-(2-methylcyclohepta-1,4,6-trien-1-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340690
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-pyridin-3-yl 2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341283
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
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118317792) is methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is COC(=O)N1c2ccc(-c3cn(C)nn3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is UNRUEFUFFGBDRN-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-9-22(17(24)12-4-5-12)16-8-13(14-10-21(2)20-19-14)6-7-15(16)23(11)18(25)26-3/h6-8,10-12H,4-5,9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-methyltriazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).