ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate

C28H34N4O3 — CID 14568138

IUPACethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
SMILESCCCCN1C2=C(C(C)=Nc3ccccc31)C(c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(N)O2
InChIInChI=1S/C28H34N4O3/c1-6-8-17-32-22-12-10-9-11-21(22)30-18(3)23-24(19-13-15-20(16-14-19)31(4)5)25(28(33)34-7-2)26(29)35-27(23)32/h9-16,24H,6-8,17,29H2,1-5H3
InChIKeyGNSBMUFDBPUPBI-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.22
Rot. Bonds7

About ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate

ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate (PubChem CID 14568138) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
PubChem CID14568138
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nameethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
SMILESCCCCN1C2=C(C(C)=Nc3ccccc31)C(c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(N)O2
InChIInChI=1S/C28H34N4O3/c1-6-8-17-32-22-12-10-9-11-21(22)30-18(3)23-24(19-13-15-20(16-14-19)31(4)5)25(28(33)34-7-2)26(29)35-27(23)32/h9-16,24H,6-8,17,29H2,1-5H3
InChIKeyGNSBMUFDBPUPBI-UHFFFAOYSA-N
XLogP5.22
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate (CID 14568138) is ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate is CCCCN1C2=C(C(C)=Nc3ccccc31)C(c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(N)O2.
What is the InChIKey of ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
The InChIKey is GNSBMUFDBPUPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-6-8-17-32-22-12-10-9-11-21(22)30-18(3)23-24(19-13-15-20(16-14-19)31(4)5)25(28(33)34-7-2)26(29)35-27(23)32/h9-16,24H,6-8,17,29H2,1-5H3.
What are the key properties of ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 14568138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).