methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate

C25H26N2O2 — CID 139190432

IUPACmethyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
SMILESCOC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2
InChIInChI=1S/C25H26N2O2/c1-29-25(28)22-20-13-8-14-21-24(20)27(23(22)19-11-6-3-7-12-19)16-15-26(21)17-18-9-4-2-5-10-18/h2-7,9-12,21H,8,13-17H2,1H3/t21-/m1/s1
InChIKeyBDCZYOGAXLNVJC-OAQYLSRUSA-N
MW386.50 g/mol
LogP4.83
Rot. Bonds4

About methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate

methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate (PubChem CID 139190432) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
PubChem CID139190432
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namemethyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
SMILESCOC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2
InChIInChI=1S/C25H26N2O2/c1-29-25(28)22-20-13-8-14-21-24(20)27(23(22)19-11-6-3-7-12-19)16-15-26(21)17-18-9-4-2-5-10-18/h2-7,9-12,21H,8,13-17H2,1H3/t21-/m1/s1
InChIKeyBDCZYOGAXLNVJC-OAQYLSRUSA-N
XLogP4.83
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate with MolForge

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Related Compounds

methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190431
methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 15519365
ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 1207854
(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
CID 1378091
4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 11836835
1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol
CID 3319615
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
CID 102386187
methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate
CID 70897394
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The IUPAC name of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate (CID 139190432) is methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate.
What is the SMILES notation for methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The canonical SMILES for methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate is COC(=O)c1c2c3n(c1-c1ccccc1)CCN(Cc1ccccc1)[C@@H]3CCC2.
What is the InChIKey of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The InChIKey is BDCZYOGAXLNVJC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-29-25(28)22-20-13-8-14-21-24(20)27(23(22)19-11-6-3-7-12-19)16-15-26(21)17-18-9-4-2-5-10-18/h2-7,9-12,21H,8,13-17H2,1H3/t21-/m1/s1.
What are the key properties of methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate is sourced from PubChem (CID 139190432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).