1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate

C42H42N4O7 — CID 158515332

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H20N2O3.C12H11NO2.C9H11NO2/c1-26-21(25)16-9-7-14(8-10-16)12-22-20(24)18-13-23-11-3-5-15-4-2-6-17(18)19(15)23;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4,6-10,13H,3,5,11-12H2,1H3,(H,22,24);1,3,5,7H,2,4,6H2,(H,14,15);2-5H,6,10H2,1H3
InChIKeyHLOCNASCPNWISZ-UHFFFAOYSA-N
MW714.82 g/mol
LogP6.52
Rot. Bonds7

About 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate

1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate (PubChem CID 158515332) has the molecular formula C42H42N4O7 and a molecular weight of 714.82 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate
PubChem CID158515332
Molecular FormulaC42H42N4O7
Molecular Weight714.82 g/mol
Exact Mass714.31
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C21H20N2O3.C12H11NO2.C9H11NO2/c1-26-21(25)16-9-7-14(8-10-16)12-22-20(24)18-13-23-11-3-5-15-4-2-6-17(18)19(15)23;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4,6-10,13H,3,5,11-12H2,1H3,(H,22,24);1,3,5,7H,2,4,6H2,(H,14,15);2-5H,6,10H2,1H3
InChIKeyHLOCNASCPNWISZ-UHFFFAOYSA-N
XLogP6.52
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate (CID 158515332) is 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate is COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate?
The InChIKey is HLOCNASCPNWISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C12H11NO2.C9H11NO2/c1-26-21(25)16-9-7-14(8-10-16)12-22-20(24)18-13-23-11-3-5-15-4-2-6-17(18)19(15)23;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4,6-10,13H,3,5,11-12H2,1H3,(H,22,24);1,3,5,7H,2,4,6H2,(H,14,15);2-5H,6,10H2,1H3.
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate?
1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate has a molecular weight of 714.82 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;methyl 4-(aminomethyl)benzoate;methyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate is sourced from PubChem (CID 158515332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).