4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride

C24H28ClN2O4- — CID 53352447

IUPAC4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)c(OC)c1)NC2.[Cl-]
InChIInChI=1S/C24H28N2O4.ClH/c1-5-29-22-13-17-15-25-24(16-9-10-20(27-3)21(12-16)28-4)18-8-7-11-26(18)19(17)14-23(22)30-6-2;/h7-14,24-25H,5-6,15H2,1-4H3;1H/p-1
InChIKeyOOZZGMRKLPIQHC-UHFFFAOYSA-M
MW443.95 g/mol
LogP1.49
Rot. Bonds7

About 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride

4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride (PubChem CID 53352447) has the molecular formula C24H28ClN2O4- and a molecular weight of 443.95 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
PubChem CID53352447
Molecular FormulaC24H28ClN2O4-
Molecular Weight443.95 g/mol
Exact Mass443.17
IUPAC Name4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
SMILESCCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)c(OC)c1)NC2.[Cl-]
InChIInChI=1S/C24H28N2O4.ClH/c1-5-29-22-13-17-15-25-24(16-9-10-20(27-3)21(12-16)28-4)18-8-7-11-26(18)19(17)14-23(22)30-6-2;/h7-14,24-25H,5-6,15H2,1-4H3;1H/p-1
InChIKeyOOZZGMRKLPIQHC-UHFFFAOYSA-M
XLogP1.49
TPSA53.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride with MolForge

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

Launch Full Analysis

Related Compounds

4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
CID 24747992
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352361
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
CID 24748002
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125398
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 2770920

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride (CID 53352447) is 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride is CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)c(OC)c1)NC2.[Cl-].
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
The InChIKey is OOZZGMRKLPIQHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N2O4.ClH/c1-5-29-22-13-17-15-25-24(16-9-10-20(27-3)21(12-16)28-4)18-8-7-11-26(18)19(17)14-23(22)30-6-2;/h7-14,24-25H,5-6,15H2,1-4H3;1H/p-1.
What are the key properties of 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride?
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride has a molecular weight of 443.95 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride is sourced from PubChem (CID 53352447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).