(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione

C13H17N3O2 — CID 98557710

IUPAC(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C[C@H]2[C@H]2[C@@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C13H17N3O2/c1-14-12(17)15-8-5-9(16(15)13(14)18)11-7-3-2-6(4-7)10(8)11/h6-11H,2-5H2,1H3/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKeyYTEFTNDKTSPOFJ-VFZPANTDSA-N
MW247.30 g/mol
LogP0.51
Rot. Bonds

About (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione

(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione (PubChem CID 98557710) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione.

Molecular Properties

Compound Name(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
PubChem CID98557710
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C[C@H]2[C@H]2[C@@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C13H17N3O2/c1-14-12(17)15-8-5-9(16(15)13(14)18)11-7-3-2-6(4-7)10(8)11/h6-11H,2-5H2,1H3/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKeyYTEFTNDKTSPOFJ-VFZPANTDSA-N
XLogP0.51
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione with MolForge

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Related Compounds

11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 12678960
4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
CID 118943949
(1R,4R,7R,10S,11S,17S,18S,21R,24R,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810645
4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
(1R,2R,5R,6R)-10-methyl-10-azatricyclo[4.3.1.12,5]undecan-8-one
CID 98156442
4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 90482740
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 125034229
(1R,2R,6S,9S,10R,11S)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
CID 98533739

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The IUPAC name of (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione (CID 98557710) is (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione.
What is the SMILES notation for (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The canonical SMILES for (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione is Cn1c(=O)n2n(c1=O)[C@H]1C[C@H]2[C@H]2[C@@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The InChIKey is YTEFTNDKTSPOFJ-VFZPANTDSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-14-12(17)15-8-5-9(16(15)13(14)18)11-7-3-2-6(4-7)10(8)11/h6-11H,2-5H2,1H3/t6-,7-,8+,9+,10-,11-/m1/s1.
What are the key properties of (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione has a molecular weight of 247.30 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione is sourced from PubChem (CID 98557710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).