ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate

C23H22N4O4 — CID 16746644

IUPACethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H22N4O4/c1-2-31-23(30)16-7-9-18(10-8-16)26-21(28)19-20(25-14-24-19)22(29)27-12-11-15-5-3-4-6-17(15)13-27/h3-10,14H,2,11-13H2,1H3,(H,24,25)(H,26,28)
InChIKeyVARBTTPXPPJUIV-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.04
Rot. Bonds5

About ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate

ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 16746644) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
PubChem CID16746644
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H22N4O4/c1-2-31-23(30)16-7-9-18(10-8-16)26-21(28)19-20(25-14-24-19)22(29)27-12-11-15-5-3-4-6-17(15)13-27/h3-10,14H,2,11-13H2,1H3,(H,24,25)(H,26,28)
InChIKeyVARBTTPXPPJUIV-UHFFFAOYSA-N
XLogP3.04
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate (CID 16746644) is ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is VARBTTPXPPJUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-31-23(30)16-7-9-18(10-8-16)26-21(28)19-20(25-14-24-19)22(29)27-12-11-15-5-3-4-6-17(15)13-27/h3-10,14H,2,11-13H2,1H3,(H,24,25)(H,26,28).
What are the key properties of ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16746644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).