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

C24H25N3O4 — CID 14568137

IUPACethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(C)=Nc3ccccc3N2CC)C1c1ccccc1O
InChIInChI=1S/C24H25N3O4/c1-4-27-17-12-8-7-11-16(17)26-14(3)19-20(15-10-6-9-13-18(15)28)21(24(29)30-5-2)22(25)31-23(19)27/h6-13,20,28H,4-5,25H2,1-3H3
InChIKeyBGXOOHUKVMPPRI-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.08
Rot. Bonds4

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

ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate (PubChem CID 14568137) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
PubChem CID14568137
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(C)=Nc3ccccc3N2CC)C1c1ccccc1O
InChIInChI=1S/C24H25N3O4/c1-4-27-17-12-8-7-11-16(17)26-14(3)19-20(15-10-6-9-13-18(15)28)21(24(29)30-5-2)22(25)31-23(19)27/h6-13,20,28H,4-5,25H2,1-3H3
InChIKeyBGXOOHUKVMPPRI-UHFFFAOYSA-N
XLogP4.08
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-11-butyl-4-[4-(dimethylamino)phenyl]-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate
CID 14568138
ethyl 2-amino-4-(2-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carboxylate
CID 139234202
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943951
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate (CID 14568137) is ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(C)=Nc3ccccc3N2CC)C1c1ccccc1O.
What is the InChIKey of ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
The InChIKey is BGXOOHUKVMPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-27-17-12-8-7-11-16(17)26-14(3)19-20(15-10-6-9-13-18(15)28)21(24(29)30-5-2)22(25)31-23(19)27/h6-13,20,28H,4-5,25H2,1-3H3.
What are the key properties of ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate?
ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-11-ethyl-4-(2-hydroxyphenyl)-5-methyl-4H-pyrano[2,3-b][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 14568137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).