(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione

C21H23NO2 — CID 56647308

IUPAC(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione
SMILESC=C[C@]1(C)C(=O)C[C@H]2C(=O)[C@@H]1c1cccc3c1c(cn3C)C2(C)C
InChIInChI=1S/C21H23NO2/c1-6-21(4)16(23)10-13-19(24)18(21)12-8-7-9-15-17(12)14(11-22(15)5)20(13,2)3/h6-9,11,13,18H,1,10H2,2-5H3/t13-,18-,21+/m0/s1
InChIKeyWZRUBMQOCYOVSS-LTBCBRHQSA-N
MW321.42 g/mol
LogP3.90
Rot. Bonds1

About (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione

(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione (PubChem CID 56647308) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione.

Molecular Properties

Compound Name(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione
PubChem CID56647308
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione
SMILESC=C[C@]1(C)C(=O)C[C@H]2C(=O)[C@@H]1c1cccc3c1c(cn3C)C2(C)C
InChIInChI=1S/C21H23NO2/c1-6-21(4)16(23)10-13-19(24)18(21)12-8-7-9-15-17(12)14(11-22(15)5)20(13,2)3/h6-9,11,13,18H,1,10H2,2-5H3/t13-,18-,21+/m0/s1
InChIKeyWZRUBMQOCYOVSS-LTBCBRHQSA-N
XLogP3.90
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione?
The IUPAC name of (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione (CID 56647308) is (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione.
What is the SMILES notation for (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione?
The canonical SMILES for (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione is C=C[C@]1(C)C(=O)C[C@H]2C(=O)[C@@H]1c1cccc3c1c(cn3C)C2(C)C.
What is the InChIKey of (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione?
The InChIKey is WZRUBMQOCYOVSS-LTBCBRHQSA-N. The full InChI is InChI=1S/C21H23NO2/c1-6-21(4)16(23)10-13-19(24)18(21)12-8-7-9-15-17(12)14(11-22(15)5)20(13,2)3/h6-9,11,13,18H,1,10H2,2-5H3/t13-,18-,21+/m0/s1.
What are the key properties of (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione?
(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione has a molecular weight of 321.42 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione is sourced from PubChem (CID 56647308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).