methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride

C30H36ClN5O4 — CID 21250205

IUPACmethyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCC(CCC(=O)OC)CC5)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C30H35N5O4.ClH/c1-34-25-9-8-22(18-23(25)33-24(28(34)37)17-20-3-6-21(7-4-20)27(31)32)30(13-14-30)29(38)35-15-11-19(12-16-35)5-10-26(36)39-2;/h3-4,6-9,18-19H,5,10-17H2,1-2H3,(H3,31,32);1H
InChIKeyLHOACBGBPHJUJI-UHFFFAOYSA-N
MW566.10 g/mol
LogP3.45
Rot. Bonds8

About methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride

methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride (PubChem CID 21250205) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride
PubChem CID21250205
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Namemethyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCC(CCC(=O)OC)CC5)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C30H35N5O4.ClH/c1-34-25-9-8-22(18-23(25)33-24(28(34)37)17-20-3-6-21(7-4-20)27(31)32)30(13-14-30)29(38)35-15-11-19(12-16-35)5-10-26(36)39-2;/h3-4,6-9,18-19H,5,10-17H2,1-2H3,(H3,31,32);1H
InChIKeyLHOACBGBPHJUJI-UHFFFAOYSA-N
XLogP3.45
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate
CID 21250206
4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250427
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250219
ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
CID 21250281
4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
CID 21250323
4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
CID 21250241
2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride
CID 21250195
2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
CID 21250359
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride (CID 21250205) is methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCC(CCC(=O)OC)CC5)CC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride?
The InChIKey is LHOACBGBPHJUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4.ClH/c1-34-25-9-8-22(18-23(25)33-24(28(34)37)17-20-3-6-21(7-4-20)27(31)32)30(13-14-30)29(38)35-15-11-19(12-16-35)5-10-26(36)39-2;/h3-4,6-9,18-19H,5,10-17H2,1-2H3,(H3,31,32);1H.
What are the key properties of methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride?
methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride has a molecular weight of 566.10 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 21250205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).