methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

C30H38N4O7 — CID 123518371

IUPACmethyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(NC(=O)OC1CC1CCCC#Cc1nc2ccc(OC)cc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C30H38N4O7/c1-30(2,3)25(27(36)34-15-9-12-23(34)28(37)40-5)33-29(38)41-24-16-18(24)10-7-6-8-11-21-26(35)32-22-17-19(39-4)13-14-20(22)31-21/h13-14,17-18,23-25H,6-7,9-10,12,15-16H2,1-5H3,(H,32,35)(H,33,38)
InChIKeyVMHPBRWGZOHCRP-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.15
Rot. Bonds8

About methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 123518371) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID123518371
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Namemethyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(NC(=O)OC1CC1CCCC#Cc1nc2ccc(OC)cc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C30H38N4O7/c1-30(2,3)25(27(36)34-15-9-12-23(34)28(37)40-5)33-29(38)41-24-16-18(24)10-7-6-8-11-21-26(35)32-22-17-19(39-4)13-14-20(22)31-21/h13-14,17-18,23-25H,6-7,9-10,12,15-16H2,1-5H3,(H,32,35)(H,33,38)
InChIKeyVMHPBRWGZOHCRP-UHFFFAOYSA-N
XLogP3.15
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 130182117
1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane
CID 144537814
[2-[5-(6-cyclopropyloxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123641879
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 67304070
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296
(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate
CID 160831462
4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 123821331
[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 131997084
[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 138709586
[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[(2S)-1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 149288143
(2S)-2-[[(1S,2S)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 134948483
methyl (2S,4R)-4-(3-but-3-enyl-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[[(1R,2R)-2-[(Z)-pent-2-enyl]cyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 144871868

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (CID 123518371) is methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(NC(=O)OC1CC1CCCC#Cc1nc2ccc(OC)cc2[nH]c1=O)C(C)(C)C.
What is the InChIKey of methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VMHPBRWGZOHCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-30(2,3)25(27(36)34-15-9-12-23(34)28(37)40-5)33-29(38)41-24-16-18(24)10-7-6-8-11-21-26(35)32-22-17-19(39-4)13-14-20(22)31-21/h13-14,17-18,23-25H,6-7,9-10,12,15-16H2,1-5H3,(H,32,35)(H,33,38).
What are the key properties of methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123518371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).