2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate

C32H40ClN3O6 — CID 71070027

IUPAC2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
SMILESCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)OCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C32H40ClN3O6/c1-4-5-14-41-21-9-10-22(23(33)18-21)30-28-24(19-32(2,3)20-27(28)38)34-29-25(7-6-8-26(29)37)36(30)31(39)42-17-13-35-11-15-40-16-12-35/h6-10,18,30,34,37H,4-5,11-17,19-20H2,1-3H3
InChIKeyDYNVRPXWIALGLN-UHFFFAOYSA-N
MW598.14 g/mol
LogP6.31
Rot. Bonds8

About 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate

2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate (PubChem CID 71070027) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
PubChem CID71070027
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
SMILESCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)OCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C32H40ClN3O6/c1-4-5-14-41-21-9-10-22(23(33)18-21)30-28-24(19-32(2,3)20-27(28)38)34-29-25(7-6-8-26(29)37)36(30)31(39)42-17-13-35-11-15-40-16-12-35/h6-10,18,30,34,37H,4-5,11-17,19-20H2,1-3H3
InChIKeyDYNVRPXWIALGLN-UHFFFAOYSA-N
XLogP6.31
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate (CID 71070027) is 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate is CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)OCCN2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?
The InChIKey is DYNVRPXWIALGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-4-5-14-41-21-9-10-22(23(33)18-21)30-28-24(19-32(2,3)20-27(28)38)34-29-25(7-6-8-26(29)37)36(30)31(39)42-17-13-35-11-15-40-16-12-35/h6-10,18,30,34,37H,4-5,11-17,19-20H2,1-3H3.
What are the key properties of 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?
2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate has a molecular weight of 598.14 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71070027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).