ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

C19H23NO2 — CID 140839199

IUPACethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@@H]1c1c([nH]c3cc(C)c(C)cc13)C2
InChIInChI=1S/C19H23NO2/c1-4-22-19(21)17-12-5-6-13(17)18-14-7-10(2)11(3)8-15(14)20-16(18)9-12/h7-8,12-13,17,20H,4-6,9H2,1-3H3/t12-,13-,17+/m0/s1
InChIKeyIPMFRYMFPCIFBE-GDZNZVCISA-N
MW297.40 g/mol
LogP4.01
Rot. Bonds2

About ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (PubChem CID 140839199) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.

Molecular Properties

Compound Nameethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
PubChem CID140839199
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@@H]1c1c([nH]c3cc(C)c(C)cc13)C2
InChIInChI=1S/C19H23NO2/c1-4-22-19(21)17-12-5-6-13(17)18-14-7-10(2)11(3)8-15(14)20-16(18)9-12/h7-8,12-13,17,20H,4-6,9H2,1-3H3/t12-,13-,17+/m0/s1
InChIKeyIPMFRYMFPCIFBE-GDZNZVCISA-N
XLogP4.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The IUPAC name of ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (CID 140839199) is ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.
What is the SMILES notation for ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The canonical SMILES for ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC[C@@H]1c1c([nH]c3cc(C)c(C)cc13)C2.
What is the InChIKey of ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The InChIKey is IPMFRYMFPCIFBE-GDZNZVCISA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-22-19(21)17-12-5-6-13(17)18-14-7-10(2)11(3)8-15(14)20-16(18)9-12/h7-8,12-13,17,20H,4-6,9H2,1-3H3/t12-,13-,17+/m0/s1.
What are the key properties of ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,12S,15R)-5,6-dimethyl-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is sourced from PubChem (CID 140839199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).