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

C19H22N2O2 — CID 15519365

IUPACmethyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
SMILESCOC(=O)c1cn2c3c1CCCC3N(Cc1ccccc1)CC2
InChIInChI=1S/C19H22N2O2/c1-23-19(22)16-13-21-11-10-20(12-14-6-3-2-4-7-14)17-9-5-8-15(16)18(17)21/h2-4,6-7,13,17H,5,8-12H2,1H3
InChIKeyXKRHREZYJUIWIP-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.17
Rot. Bonds3

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

methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate (PubChem CID 15519365) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
PubChem CID15519365
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namemethyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
SMILESCOC(=O)c1cn2c3c1CCCC3N(Cc1ccccc1)CC2
InChIInChI=1S/C19H22N2O2/c1-23-19(22)16-13-21-11-10-20(12-14-6-3-2-4-7-14)17-9-5-8-15(16)18(17)21/h2-4,6-7,13,17H,5,8-12H2,1H3
InChIKeyXKRHREZYJUIWIP-UHFFFAOYSA-N
XLogP3.17
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190432
methyl (8R)-9-benzyl-2-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 139190431
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
methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
CID 57041512
(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
CID 1378091
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310

Frequently Asked Questions

What is the IUPAC name of methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The IUPAC name of methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate (CID 15519365) is methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate.
What is the SMILES notation for methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The canonical SMILES for methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate is COC(=O)c1cn2c3c1CCCC3N(Cc1ccccc1)CC2.
What is the InChIKey of methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
The InChIKey is XKRHREZYJUIWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-19(22)16-13-21-11-10-20(12-14-6-3-2-4-7-14)17-9-5-8-15(16)18(17)21/h2-4,6-7,13,17H,5,8-12H2,1H3.
What are the key properties of methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate?
methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate is sourced from PubChem (CID 15519365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).