(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione

C19H25NO2 — CID 134959947

IUPAC(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione
SMILESC=CC[C@@]12C=CCC[C@@H]3C(=O)N4C[C@@H](C)C(CC4[C@@]31C)C2=O
InChIInChI=1S/C19H25NO2/c1-4-8-19-9-6-5-7-14-17(22)20-11-12(2)13(16(19)21)10-15(20)18(14,19)3/h4,6,9,12-15H,1,5,7-8,10-11H2,2-3H3/t12-,13?,14-,15?,18-,19+/m1/s1
InChIKeyQXCWISSWUCCTIT-DBJGISLGSA-N
MW299.41 g/mol
LogP2.97
Rot. Bonds2

About (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione

(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione (PubChem CID 134959947) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione.

Molecular Properties

Compound Name(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione
PubChem CID134959947
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione
SMILESC=CC[C@@]12C=CCC[C@@H]3C(=O)N4C[C@@H](C)C(CC4[C@@]31C)C2=O
InChIInChI=1S/C19H25NO2/c1-4-8-19-9-6-5-7-14-17(22)20-11-12(2)13(16(19)21)10-15(20)18(14,19)3/h4,6,9,12-15H,1,5,7-8,10-11H2,2-3H3/t12-,13?,14-,15?,18-,19+/m1/s1
InChIKeyQXCWISSWUCCTIT-DBJGISLGSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione with MolForge

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Related Compounds

(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
CID 134961781
(1S,9S,13S,17R)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,10,18-trione
CID 134961783
(1S,9S,13S,14R,16R,17R)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,10,18-trione
CID 139125753
(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
(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione
CID 166445438
(2S,6S,11S,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadecane-5,10,15-trione
CID 166445645
(1R,2S,3R,5R,6S,10S,16R,19S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-9,15,20-trione
CID 168335176
methyl (4R,6R,8S,13S)-8,13-dimethyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate
CID 52936664
(1R,2S,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one
CID 60200939
methyl (4R,6R,8S,13R)-13-methyl-9-oxo-6-propan-2-yl-3-azatricyclo[6.4.1.04,13]tridec-1(12)-ene-3-carboxylate
CID 101800204
(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione
CID 102222298
(1R,2R,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one
CID 102289134

Frequently Asked Questions

What is the IUPAC name of (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione?
The IUPAC name of (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione (CID 134959947) is (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione.
What is the SMILES notation for (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione?
The canonical SMILES for (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione is C=CC[C@@]12C=CCC[C@@H]3C(=O)N4C[C@@H](C)C(CC4[C@@]31C)C2=O.
What is the InChIKey of (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione?
The InChIKey is QXCWISSWUCCTIT-DBJGISLGSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-8-19-9-6-5-7-14-17(22)20-11-12(2)13(16(19)21)10-15(20)18(14,19)3/h4,6,9,12-15H,1,5,7-8,10-11H2,2-3H3/t12-,13?,14-,15?,18-,19+/m1/s1.
What are the key properties of (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione?
(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione has a molecular weight of 299.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione is sourced from PubChem (CID 134959947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).