ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate

C32H31N5O3 — CID 118463637

IUPACethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C32H31N5O3/c1-2-40-29(38)16-11-23-9-12-25(13-10-23)31-30(24-7-4-3-5-8-24)35-27-15-14-26(21-28(27)36-31)32(39)34-17-6-19-37-20-18-33-22-37/h3-5,7-10,12-15,18,20-22H,2,6,11,16-17,19H2,1H3,(H,34,39)
InChIKeyKWHSEYWGYLGHCF-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.48
Rot. Bonds11

About ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate

ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate (PubChem CID 118463637) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
PubChem CID118463637
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Nameethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C32H31N5O3/c1-2-40-29(38)16-11-23-9-12-25(13-10-23)31-30(24-7-4-3-5-8-24)35-27-15-14-26(21-28(27)36-31)32(39)34-17-6-19-37-20-18-33-22-37/h3-5,7-10,12-15,18,20-22H,2,6,11,16-17,19H2,1H3,(H,34,39)
InChIKeyKWHSEYWGYLGHCF-UHFFFAOYSA-N
XLogP5.48
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dabigatran
CID 216210
Dabigatran Etexilate
CID 135565674
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
Dabigatran Ethyl Ester
CID 446804
Ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 56653076
tert-butyl 2-(4-(5-(methylcarbamoyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetate
CID 138377545
N-(2-amino-5-phenylphenyl)-1-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
CID 162710762
Methyl [3-(1-Methyl-1h-Imidazol-5-Yl)-11-Oxo-10,11-Dihydro-5h-Dibenzo[b,E][1,4]diazepin-8-Yl]acetate
CID 45271183
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099
N-(3-ethoxypropyl)-1-(4-ethylphenyl)-1H-benzimidazole-5-carboxamide
CID 5048149

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate (CID 118463637) is ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
The InChIKey is KWHSEYWGYLGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-2-40-29(38)16-11-23-9-12-25(13-10-23)31-30(24-7-4-3-5-8-24)35-27-15-14-26(21-28(27)36-31)32(39)34-17-6-19-37-20-18-33-22-37/h3-5,7-10,12-15,18,20-22H,2,6,11,16-17,19H2,1H3,(H,34,39).
What are the key properties of ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate has a molecular weight of 533.63 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[7-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate is sourced from PubChem (CID 118463637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).