3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C21H21NO3 — CID 91075014

IUPAC3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cccc(OC)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C21H21NO3/c1-3-21(15-10-7-11-16(12-15)25-2)17-18(21)20(24)22(19(17)23)13-14-8-5-4-6-9-14/h4-12,23-24H,3,13H2,1-2H3
InChIKeyVGQOMCNGILZHRA-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.01
Rot. Bonds5

About 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 91075014) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID91075014
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cccc(OC)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C21H21NO3/c1-3-21(15-10-7-11-16(12-15)25-2)17-18(21)20(24)22(19(17)23)13-14-8-5-4-6-9-14/h4-12,23-24H,3,13H2,1-2H3
InChIKeyVGQOMCNGILZHRA-UHFFFAOYSA-N
XLogP4.01
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol with MolForge

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Related Compounds

4-[1-[(3,4-Dimethoxyphenyl)methyl]-4-(4-hydroxyphenyl)pyrrol-3-yl]phenol
CID 137631900
4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]benzene-1,2-diol
CID 137632286
4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137653346
4-[4-(4-Hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137655011
4-[4-(4-Hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137656591
3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
1-[(3,5-Difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol
CID 91184311
alpha,alpha-Bis(3-methoxyphenyl)-4-pyridineethanol
CID 20223436
3,5-Bis(3-methoxyphenyl)pyridine
CID 49782298
6,9-Dimethoxy-2-propyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53645935
6-Methoxy-2-methyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53774594
1-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-phenylpyrrole-2,5-diol
CID 53954259

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 91075014) is 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCC1(c2cccc(OC)c2)c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is VGQOMCNGILZHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-21(15-10-7-11-16(12-15)25-2)17-18(21)20(24)22(19(17)23)13-14-8-5-4-6-9-14/h4-12,23-24H,3,13H2,1-2H3.
What are the key properties of 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 335.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-ethyl-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 91075014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).