(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione

C19H23NO2 — CID 162417272

IUPAC(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione
SMILESC=C1CN2C(=O)[C@H]3C(=O)C[C@H]4CCCC4=C4CC1CC2[C@]43C
InChIInChI=1S/C19H23NO2/c1-10-9-20-16-8-12(10)6-14-13-5-3-4-11(13)7-15(21)17(18(20)22)19(14,16)2/h11-12,16-17H,1,3-9H2,2H3/t11-,12?,16?,17-,19+/m1/s1
InChIKeyYQIJHMFGMRHHGA-ZVZIETCESA-N
MW297.40 g/mol
LogP2.87
Rot. Bonds

About (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione

(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione (PubChem CID 162417272) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione.

Molecular Properties

Compound Name(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione
PubChem CID162417272
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione
SMILESC=C1CN2C(=O)[C@H]3C(=O)C[C@H]4CCCC4=C4CC1CC2[C@]43C
InChIInChI=1S/C19H23NO2/c1-10-9-20-16-8-12(10)6-14-13-5-3-4-11(13)7-15(21)17(18(20)22)19(14,16)2/h11-12,16-17H,1,3-9H2,2H3/t11-,12?,16?,17-,19+/m1/s1
InChIKeyYQIJHMFGMRHHGA-ZVZIETCESA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione?
The IUPAC name of (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione (CID 162417272) is (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione.
What is the SMILES notation for (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione?
The canonical SMILES for (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione is C=C1CN2C(=O)[C@H]3C(=O)C[C@H]4CCCC4=C4CC1CC2[C@]43C.
What is the InChIKey of (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione?
The InChIKey is YQIJHMFGMRHHGA-ZVZIETCESA-N. The full InChI is InChI=1S/C19H23NO2/c1-10-9-20-16-8-12(10)6-14-13-5-3-4-11(13)7-15(21)17(18(20)22)19(14,16)2/h11-12,16-17H,1,3-9H2,2H3/t11-,12?,16?,17-,19+/m1/s1.
What are the key properties of (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione?
(6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione has a molecular weight of 297.40 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,17S)-17-methyl-13-methylidene-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-ene-8,10-dione is sourced from PubChem (CID 162417272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).