dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate

C28H23NO6 — CID 18706950

IUPACdimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c(-c3ccc(OCc4ccccc4)cc3)cc3c(CO)ccc1n32
InChIInChI=1S/C28H23NO6/c1-33-27(31)24-22-13-10-19(15-30)23-14-21(26(29(22)23)25(24)28(32)34-2)18-8-11-20(12-9-18)35-16-17-6-4-3-5-7-17/h3-14,30H,15-16H2,1-2H3
InChIKeyYJBPCAQHADWUFZ-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.84
Rot. Bonds7

About dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate

dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate (PubChem CID 18706950) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate
PubChem CID18706950
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Namedimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c(-c3ccc(OCc4ccccc4)cc3)cc3c(CO)ccc1n32
InChIInChI=1S/C28H23NO6/c1-33-27(31)24-22-13-10-19(15-30)23-14-21(26(29(22)23)25(24)28(32)34-2)18-8-11-20(12-9-18)35-16-17-6-4-3-5-7-17/h3-14,30H,15-16H2,1-2H3
InChIKeyYJBPCAQHADWUFZ-UHFFFAOYSA-N
XLogP4.84
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate with MolForge

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Related Compounds

6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
CID 18706977
1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone
CID 18707060
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117
[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol
CID 18707037
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
6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 18706922
methyl 4-oxo-2-(4-phenylmethoxyphenyl)chromene-3-carboxylate
CID 14791371
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-phenyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrole-3-carboxylate
CID 23024961
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate?
The IUPAC name of 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) is dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c(-c3ccc(OCc4ccccc4)cc3)cc3c(CO)ccc1n32.
What is the InChIKey of dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate?
The InChIKey is YJBPCAQHADWUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-33-27(31)24-22-13-10-19(15-30)23-14-21(26(29(22)23)25(24)28(32)34-2)18-8-11-20(12-9-18)35-16-17-6-4-3-5-7-17/h3-14,30H,15-16H2,1-2H3.
What are the key properties of dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate?
dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate has a molecular weight of 469.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate is sourced from PubChem (CID 18706950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).