5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine

C24H28N2O4 — CID 25149010

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCOc1ccc(CCN2Cc3cc(OC)c(OC)cc3-n3cccc3C2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-27-21-8-7-17(12-22(21)28-2)9-11-25-15-18-13-23(29-3)24(30-4)14-20(18)26-10-5-6-19(26)16-25/h5-8,10,12-14H,9,11,15-16H2,1-4H3
InChIKeyWOBWIIRUAZBFDS-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.07
Rot. Bonds7

About 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine

5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 25149010) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID25149010
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine
SMILESCOc1ccc(CCN2Cc3cc(OC)c(OC)cc3-n3cccc3C2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-27-21-8-7-17(12-22(21)28-2)9-11-25-15-18-13-23(29-3)24(30-4)14-20(18)26-10-5-6-19(26)16-25/h5-8,10,12-14H,9,11,15-16H2,1-4H3
InChIKeyWOBWIIRUAZBFDS-UHFFFAOYSA-N
XLogP4.07
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine with MolForge

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Related Compounds

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CID 94778704
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CID 19974556
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-2,1-benzothiazole 2,2-dioxide
CID 166290972
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126474369
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 3141735

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine (CID 25149010) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is COc1ccc(CCN2Cc3cc(OC)c(OC)cc3-n3cccc3C2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is WOBWIIRUAZBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-27-21-8-7-17(12-22(21)28-2)9-11-25-15-18-13-23(29-3)24(30-4)14-20(18)26-10-5-6-19(26)16-25/h5-8,10,12-14H,9,11,15-16H2,1-4H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine?
5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 408.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethoxy-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 25149010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).