(9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide

C17H20N2O2 — CID 118133665

IUPAC(9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide
SMILESCC=C1[C@@H]2C=C(C)CC1(C(N)=O)c1ccc(OC)nc1C2
InChIInChI=1S/C17H20N2O2/c1-4-12-11-7-10(2)9-17(12,16(18)20)13-5-6-15(21-3)19-14(13)8-11/h4-7,11H,8-9H2,1-3H3,(H2,18,20)/t11-,17?/m1/s1
InChIKeyPIBIETMHSIKMIJ-VCQTYVLVSA-N
MW284.36 g/mol
LogP2.28
Rot. Bonds2

About (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide

(9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide (PubChem CID 118133665) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide.

Molecular Properties

Compound Name(9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide
PubChem CID118133665
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide
SMILESCC=C1[C@@H]2C=C(C)CC1(C(N)=O)c1ccc(OC)nc1C2
InChIInChI=1S/C17H20N2O2/c1-4-12-11-7-10(2)9-17(12,16(18)20)13-5-6-15(21-3)19-14(13)8-11/h4-7,11H,8-9H2,1-3H3,(H2,18,20)/t11-,17?/m1/s1
InChIKeyPIBIETMHSIKMIJ-VCQTYVLVSA-N
XLogP2.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide?
The IUPAC name of (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide (CID 118133665) is (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide.
What is the SMILES notation for (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide?
The canonical SMILES for (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide is CC=C1[C@@H]2C=C(C)CC1(C(N)=O)c1ccc(OC)nc1C2.
What is the InChIKey of (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide?
The InChIKey is PIBIETMHSIKMIJ-VCQTYVLVSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-12-11-7-10(2)9-17(12,16(18)20)13-5-6-15(21-3)19-14(13)8-11/h4-7,11H,8-9H2,1-3H3,(H2,18,20)/t11-,17?/m1/s1.
What are the key properties of (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide?
(9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxamide is sourced from PubChem (CID 118133665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).