(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione

C16H19NO3 — CID 134961781

IUPAC(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
SMILESC[C@@H]1CN2C(=O)[C@H]3CCC(=O)C=C4C(=O)C1CC2[C@]43C
InChIInChI=1S/C16H19NO3/c1-8-7-17-13-6-10(8)14(19)12-5-9(18)3-4-11(15(17)20)16(12,13)2/h5,8,10-11,13H,3-4,6-7H2,1-2H3/t8-,10?,11-,13?,16+/m1/s1
InChIKeyCRYZDQBSIVHNTH-SMMGGSSGSA-N
MW273.33 g/mol
LogP1.35
Rot. Bonds

About (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione

(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione (PubChem CID 134961781) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione.

Molecular Properties

Compound Name(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
PubChem CID134961781
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
SMILESC[C@@H]1CN2C(=O)[C@H]3CCC(=O)C=C4C(=O)C1CC2[C@]43C
InChIInChI=1S/C16H19NO3/c1-8-7-17-13-6-10(8)14(19)12-5-9(18)3-4-11(15(17)20)16(12,13)2/h5,8,10-11,13H,3-4,6-7H2,1-2H3/t8-,10?,11-,13?,16+/m1/s1
InChIKeyCRYZDQBSIVHNTH-SMMGGSSGSA-N
XLogP1.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,7R,11R)-2-ethyl-1-methyl-4-azatricyclo[5.3.2.04,11]dodec-9-ene-5,8-dione
CID 132486686
(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
(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
CID 134961778
(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
(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one
CID 146161979
(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
(6R,9S,13S,17S)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-1-en-10-one
CID 162417273
(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
(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
(1R,2S,11S,12R,13R)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-6-en-10-one
CID 60200939
(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,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione?
The IUPAC name of (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione (CID 134961781) is (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione.
What is the SMILES notation for (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione?
The canonical SMILES for (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione is C[C@@H]1CN2C(=O)[C@H]3CCC(=O)C=C4C(=O)C1CC2[C@]43C.
What is the InChIKey of (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione?
The InChIKey is CRYZDQBSIVHNTH-SMMGGSSGSA-N. The full InChI is InChI=1S/C16H19NO3/c1-8-7-17-13-6-10(8)14(19)12-5-9(18)3-4-11(15(17)20)16(12,13)2/h5,8,10-11,13H,3-4,6-7H2,1-2H3/t8-,10?,11-,13?,16+/m1/s1.
What are the key properties of (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione?
(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione has a molecular weight of 273.33 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione is sourced from PubChem (CID 134961781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).