diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate

C24H27NO4 — CID 122203042

IUPACdiethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCc3ccccc3C21
InChIInChI=1S/C24H27NO4/c1-3-28-22(26)24(23(27)29-4-2)20-14-8-6-11-18(20)16-25-15-9-12-17-10-5-7-13-19(17)21(24)25/h5-8,10-11,13-14,21H,3-4,9,12,15-16H2,1-2H3
InChIKeyZKOJTKAVJSIGHC-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.55
Rot. Bonds4

About diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate

diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate (PubChem CID 122203042) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate.

Molecular Properties

Compound Namediethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
PubChem CID122203042
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namediethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCc3ccccc3C21
InChIInChI=1S/C24H27NO4/c1-3-28-22(26)24(23(27)29-4-2)20-14-8-6-11-18(20)16-25-15-9-12-17-10-5-7-13-19(17)21(24)25/h5-8,10-11,13-14,21H,3-4,9,12,15-16H2,1-2H3
InChIKeyZKOJTKAVJSIGHC-UHFFFAOYSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 16641036
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
Dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
CID 25198744
diethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 49766079
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
CID 102280484
dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
CID 135011129
Ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
CID 135017800
ethyl 2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 135017804
dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135020732
dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135020867

Frequently Asked Questions

What is the IUPAC name of diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate?
The IUPAC name of diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate (CID 122203042) is diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate.
What is the SMILES notation for diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate?
The canonical SMILES for diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCc3ccccc3C21.
What is the InChIKey of diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate?
The InChIKey is ZKOJTKAVJSIGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-28-22(26)24(23(27)29-4-2)20-14-8-6-11-18(20)16-25-15-9-12-17-10-5-7-13-19(17)21(24)25/h5-8,10-11,13-14,21H,3-4,9,12,15-16H2,1-2H3.
What are the key properties of diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate?
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate is sourced from PubChem (CID 122203042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).