prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C25H26N2O5 — CID 159161382

IUPACprop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1C[C@@H]2CC(c3ccc(CC)cc3)=CN2C(=O)c2cc(OC)c(O)cc21
InChIInChI=1S/C25H26N2O5/c1-4-10-32-25(30)27-15-19-11-18(17-8-6-16(5-2)7-9-17)14-26(19)24(29)20-12-23(31-3)22(28)13-21(20)27/h4,6-9,12-14,19,28H,1,5,10-11,15H2,2-3H3/t19-/m0/s1
InChIKeyHGZJHXLZZPHGHO-IBGZPJMESA-N
MW434.49 g/mol
LogP4.36
Rot. Bonds5

About prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159161382) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID159161382
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nameprop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1C[C@@H]2CC(c3ccc(CC)cc3)=CN2C(=O)c2cc(OC)c(O)cc21
InChIInChI=1S/C25H26N2O5/c1-4-10-32-25(30)27-15-19-11-18(17-8-6-16(5-2)7-9-17)14-26(19)24(29)20-12-23(31-3)22(28)13-21(20)27/h4,6-9,12-14,19,28H,1,5,10-11,15H2,2-3H3/t19-/m0/s1
InChIKeyHGZJHXLZZPHGHO-IBGZPJMESA-N
XLogP4.36
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][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 prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159161382) is prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(CC)cc3)=CN2C(=O)c2cc(OC)c(O)cc21.
What is the InChIKey of prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is HGZJHXLZZPHGHO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N2O5/c1-4-10-32-25(30)27-15-19-11-18(17-8-6-16(5-2)7-9-17)14-26(19)24(29)20-12-23(31-3)22(28)13-21(20)27/h4,6-9,12-14,19,28H,1,5,10-11,15H2,2-3H3/t19-/m0/s1.
What are the key properties of prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6aS)-8-(4-ethylphenyl)-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159161382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).