dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

C22H26N2O5 — CID 134984811

IUPACdimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2[C@@H](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C22H26N2O5/c1-12-15-11-16(13-7-9-14(27-4)10-8-13)23-18(21(26)29-6)17(20(25)28-5)19(24(15)23)22(12,2)3/h7-10,16,19H,11H2,1-6H3/t16-,19-/m1/s1
InChIKeyQZITXNVRDSEJLG-VQIMIIECSA-N
MW398.46 g/mol
LogP2.96
Rot. Bonds4

About dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (PubChem CID 134984811) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
PubChem CID134984811
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namedimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2[C@@H](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C22H26N2O5/c1-12-15-11-16(13-7-9-14(27-4)10-8-13)23-18(21(26)29-6)17(20(25)28-5)19(24(15)23)22(12,2)3/h7-10,16,19H,11H2,1-6H3/t16-,19-/m1/s1
InChIKeyQZITXNVRDSEJLG-VQIMIIECSA-N
XLogP2.96
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate with MolForge

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Related Compounds

ethyl (7R)-7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255165
Ethyl 5-(4-methoxyphenyl)-2,3-dihydro-1h,5h-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12084032
Dimethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505762
Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095701
Methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095713
ethyl 7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793277
dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011116
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011118
Ethyl 5-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134941887
diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134985636
Dimethyl 9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 135000670
ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 102207248

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (CID 134984811) is dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2[C@@H](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The InChIKey is QZITXNVRDSEJLG-VQIMIIECSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-12-15-11-16(13-7-9-14(27-4)10-8-13)23-18(21(26)29-6)17(20(25)28-5)19(24(15)23)22(12,2)3/h7-10,16,19H,11H2,1-6H3/t16-,19-/m1/s1.
What are the key properties of dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is sourced from PubChem (CID 134984811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).