ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate

C21H30N6O3 — CID 166956254

IUPACethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C/C(=C(/N)CN(CC)CC)N(N)c1cc(OC)ccc1-2
InChIInChI=1S/C21H30N6O3/c1-5-25(6-2)12-15(22)17-11-19-20(21(28)30-7-3)24-13-26(19)16-9-8-14(29-4)10-18(16)27(17)23/h8-10,13H,5-7,11-12,22-23H2,1-4H3/b17-15-
InChIKeyODVIGQVZBHYRLX-ICFOKQHNSA-N
MW414.51 g/mol
LogP1.81
Rot. Bonds7

About ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate

ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate (PubChem CID 166956254) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
PubChem CID166956254
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nameethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C/C(=C(/N)CN(CC)CC)N(N)c1cc(OC)ccc1-2
InChIInChI=1S/C21H30N6O3/c1-5-25(6-2)12-15(22)17-11-19-20(21(28)30-7-3)24-13-26(19)16-9-8-14(29-4)10-18(16)27(17)23/h8-10,13H,5-7,11-12,22-23H2,1-4H3/b17-15-
InChIKeyODVIGQVZBHYRLX-ICFOKQHNSA-N
XLogP1.81
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate (CID 166956254) is ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1C/C(=C(/N)CN(CC)CC)N(N)c1cc(OC)ccc1-2.
What is the InChIKey of ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate?
The InChIKey is ODVIGQVZBHYRLX-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-5-25(6-2)12-15(22)17-11-19-20(21(28)30-7-3)24-13-26(19)16-9-8-14(29-4)10-18(16)27(17)23/h8-10,13H,5-7,11-12,22-23H2,1-4H3/b17-15-.
What are the key properties of ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate?
ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 166956254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).