ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride

C32H37ClN4O4 — CID 18367191

IUPACethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(Cc4ccccc4)C(=O)CCC(=O)OCC)ccc32)cc1
InChIInChI=1S/C32H36N4O4.ClH/c1-2-40-31(39)19-18-30(38)36(22-24-7-4-3-5-8-24)27-15-16-28-26(21-27)9-6-20-35(28)29(37)17-12-23-10-13-25(14-11-23)32(33)34;/h3-5,7-8,10-11,13-16,21H,2,6,9,12,17-20,22H2,1H3,(H3,33,34);1H
InChIKeyKYYMRZLUSFATMM-UHFFFAOYSA-N
MW577.13 g/mol
LogP5.18
Rot. Bonds11

About ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride

ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride (PubChem CID 18367191) has the molecular formula C32H37ClN4O4 and a molecular weight of 577.13 g/mol. Its IUPAC name is ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
PubChem CID18367191
Molecular FormulaC32H37ClN4O4
Molecular Weight577.13 g/mol
Exact Mass576.25
IUPAC Nameethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(Cc4ccccc4)C(=O)CCC(=O)OCC)ccc32)cc1
InChIInChI=1S/C32H36N4O4.ClH/c1-2-40-31(39)19-18-30(38)36(22-24-7-4-3-5-8-24)27-15-16-28-26(21-27)9-6-20-35(28)29(37)17-12-23-10-13-25(14-11-23)32(33)34;/h3-5,7-8,10-11,13-16,21H,2,6,9,12,17-20,22H2,1H3,(H3,33,34);1H
InChIKeyKYYMRZLUSFATMM-UHFFFAOYSA-N
XLogP5.18
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
CID 70239232
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]pentanamide
CID 18366894
benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
CID 54523027
2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
CID 18367076
4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
CID 18367148
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate
CID 18366867
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
CID 18366877
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride?
The IUPAC name of ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride (CID 18367191) is ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(Cc4ccccc4)C(=O)CCC(=O)OCC)ccc32)cc1.
What is the InChIKey of ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride?
The InChIKey is KYYMRZLUSFATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4.ClH/c1-2-40-31(39)19-18-30(38)36(22-24-7-4-3-5-8-24)27-15-16-28-26(21-27)9-6-20-35(28)29(37)17-12-23-10-13-25(14-11-23)32(33)34;/h3-5,7-8,10-11,13-16,21H,2,6,9,12,17-20,22H2,1H3,(H3,33,34);1H.
What are the key properties of ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride?
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride has a molecular weight of 577.13 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 18367191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).