dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate

C21H17NO4 — CID 13273532

IUPACdimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c(-c3ccccc3)cc3cc(C)cc1n32
InChIInChI=1S/C21H17NO4/c1-12-9-14-11-15(13-7-5-4-6-8-13)19-18(21(24)26-3)17(20(23)25-2)16(10-12)22(14)19/h4-11H,1-3H3
InChIKeyWBOZTCBNJNFKDK-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.08
Rot. Bonds3

About dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate

dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate (PubChem CID 13273532) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
PubChem CID13273532
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namedimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c(-c3ccccc3)cc3cc(C)cc1n32
InChIInChI=1S/C21H17NO4/c1-12-9-14-11-15(13-7-5-4-6-8-13)19-18(21(24)26-3)17(20(23)25-2)16(10-12)22(14)19/h4-11H,1-3H3
InChIKeyWBOZTCBNJNFKDK-UHFFFAOYSA-N
XLogP4.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate
CID 18706950
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
CID 13186335
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837
methyl 7-oxo-5-phenyl-12-azatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-2-carboxylate
CID 10935568
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 6-(hydroxymethyl)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71762856

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The IUPAC name of dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate (CID 13273532) is dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c(-c3ccccc3)cc3cc(C)cc1n32.
What is the InChIKey of dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The InChIKey is WBOZTCBNJNFKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-12-9-14-11-15(13-7-5-4-6-8-13)19-18(21(24)26-3)17(20(23)25-2)16(10-12)22(14)19/h4-11H,1-3H3.
What are the key properties of dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate is sourced from PubChem (CID 13273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).