methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate

C20H26N2O3 — CID 146163941

IUPACmethyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
SMILESC/C=C1\C2C=C(C)C[C@@]1(NC(=O)OC)c1ccc(OC)nc1C2(C)C
InChIInChI=1S/C20H26N2O3/c1-7-13-15-10-12(2)11-20(13,22-18(23)25-6)14-8-9-16(24-5)21-17(14)19(15,3)4/h7-10,15H,11H2,1-6H3,(H,22,23)/b13-7+/t15?,20-/m0/s1
InChIKeyMTOYITLUWMADFQ-FGPFQKIHSA-N
MW342.44 g/mol
LogP3.85
Rot. Bonds2

About methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate

methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate (PubChem CID 146163941) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
PubChem CID146163941
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
SMILESC/C=C1\C2C=C(C)C[C@@]1(NC(=O)OC)c1ccc(OC)nc1C2(C)C
InChIInChI=1S/C20H26N2O3/c1-7-13-15-10-12(2)11-20(13,22-18(23)25-6)14-8-9-16(24-5)21-17(14)19(15,3)4/h7-10,15H,11H2,1-6H3,(H,22,23)/b13-7+/t15?,20-/m0/s1
InChIKeyMTOYITLUWMADFQ-FGPFQKIHSA-N
XLogP3.85
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The IUPAC name of methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate (CID 146163941) is methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The canonical SMILES for methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate is C/C=C1\C2C=C(C)C[C@@]1(NC(=O)OC)c1ccc(OC)nc1C2(C)C.
What is the InChIKey of methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The InChIKey is MTOYITLUWMADFQ-FGPFQKIHSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-7-13-15-10-12(2)11-20(13,22-18(23)25-6)14-8-9-16(24-5)21-17(14)19(15,3)4/h7-10,15H,11H2,1-6H3,(H,22,23)/b13-7+/t15?,20-/m0/s1.
What are the key properties of methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,13E)-13-ethylidene-5-methoxy-8,8,11-trimethyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate is sourced from PubChem (CID 146163941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).