ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate

C17H19NO2 — CID 134194719

IUPACethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2
InChIInChI=1S/C17H19NO2/c1-2-20-17(19)15-10-7-8-12(15)16-11-5-3-4-6-13(11)18-14(16)9-10/h3-6,10,12,15,18H,2,7-9H2,1H3/t10-,12-,15+/m0/s1
InChIKeyURAJRKWEYCGRQA-ITDIGPHOSA-N
MW269.34 g/mol
LogP3.40
Rot. Bonds2

About ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate

ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate (PubChem CID 134194719) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate.

Molecular Properties

Compound Nameethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate
PubChem CID134194719
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2
InChIInChI=1S/C17H19NO2/c1-2-20-17(19)15-10-7-8-12(15)16-11-5-3-4-6-13(11)18-14(16)9-10/h3-6,10,12,15,18H,2,7-9H2,1H3/t10-,12-,15+/m0/s1
InChIKeyURAJRKWEYCGRQA-ITDIGPHOSA-N
XLogP3.40
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate?
The IUPAC name of ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate (CID 134194719) is ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate.
What is the SMILES notation for ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate?
The canonical SMILES for ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2.
What is the InChIKey of ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate?
The InChIKey is URAJRKWEYCGRQA-ITDIGPHOSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-20-17(19)15-10-7-8-12(15)16-11-5-3-4-6-13(11)18-14(16)9-10/h3-6,10,12,15,18H,2,7-9H2,1H3/t10-,12-,15+/m0/s1.
What are the key properties of ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate?
ethyl (1S,12S,15R)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 3.40, 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)-9-azatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15-carboxylate is sourced from PubChem (CID 134194719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).