methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate

C21H21NO3 — CID 10065527

IUPACmethyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C21H21NO3/c1-25-21(24)15-8-6-14(7-9-15)20(23)18-12-16-4-2-10-22-11-3-5-17(13-18)19(16)22/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyNICRXUPHULXXDZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.40
Rot. Bonds3

About methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate

methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate (PubChem CID 10065527) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
PubChem CID10065527
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C21H21NO3/c1-25-21(24)15-8-6-14(7-9-15)20(23)18-12-16-4-2-10-22-11-3-5-17(13-18)19(16)22/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyNICRXUPHULXXDZ-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate with MolForge

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Related Compounds

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
CID 10063823
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 101484348
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
CID 10358831
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate?
The IUPAC name of methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate (CID 10065527) is methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate?
The canonical SMILES for methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate is COC(=O)c1ccc(C(=O)c2cc3c4c(c2)CCCN4CCC3)cc1.
What is the InChIKey of methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate?
The InChIKey is NICRXUPHULXXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-21(24)15-8-6-14(7-9-15)20(23)18-12-16-4-2-10-22-11-3-5-17(13-18)19(16)22/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate?
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate has a molecular weight of 335.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate is sourced from PubChem (CID 10065527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).