methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate

C18H20N2O2 — CID 10040228

IUPACmethyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
SMILESC=C[C@@H]1[C@H](C(=O)OC)[C@@H]2c3c(c4ccccc4n3C)CCN12
InChIInChI=1S/C18H20N2O2/c1-4-13-15(18(21)22-3)17-16-12(9-10-20(13)17)11-7-5-6-8-14(11)19(16)2/h4-8,13,15,17H,1,9-10H2,2-3H3/t13-,15+,17-/m1/s1
InChIKeyVHKGFUPNLVOZDU-UKPHBRMFSA-N
MW296.37 g/mol
LogP2.43
Rot. Bonds2

About methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate

methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 10040228) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID10040228
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namemethyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
SMILESC=C[C@@H]1[C@H](C(=O)OC)[C@@H]2c3c(c4ccccc4n3C)CCN12
InChIInChI=1S/C18H20N2O2/c1-4-13-15(18(21)22-3)17-16-12(9-10-20(13)17)11-7-5-6-8-14(11)19(16)2/h4-8,13,15,17H,1,9-10H2,2-3H3/t13-,15+,17-/m1/s1
InChIKeyVHKGFUPNLVOZDU-UKPHBRMFSA-N
XLogP2.43
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
The IUPAC name of methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate (CID 10040228) is methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate.
What is the SMILES notation for methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
The canonical SMILES for methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate is C=C[C@@H]1[C@H](C(=O)OC)[C@@H]2c3c(c4ccccc4n3C)CCN12.
What is the InChIKey of methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is VHKGFUPNLVOZDU-UKPHBRMFSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-13-15(18(21)22-3)17-16-12(9-10-20(13)17)11-7-5-6-8-14(11)19(16)2/h4-8,13,15,17H,1,9-10H2,2-3H3/t13-,15+,17-/m1/s1.
What are the key properties of methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate?
methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 10040228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).