(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione

C18H17N3O3 — CID 98163496

IUPAC(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
SMILESCOCC12C3[C@H]4[C@H]3[C@@H]3[C@H]1[C@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C18H17N3O3/c1-24-7-18-11-9-10(11)15-13(18)12(18)14(9)20-16(22)19(17(23)21(15)20)8-5-3-2-4-6-8/h2-6,9-15H,7H2,1H3/t9-,10-,11?,12-,13+,14-,15-,18?/m1/s1
InChIKeyPUBYPULNWGFBOW-YURFGYCSSA-N
MW323.35 g/mol
LogP0.66
Rot. Bonds3

About (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione

(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (PubChem CID 98163496) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione.

Molecular Properties

Compound Name(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
PubChem CID98163496
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
SMILESCOCC12C3[C@H]4[C@H]3[C@@H]3[C@H]1[C@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C18H17N3O3/c1-24-7-18-11-9-10(11)15-13(18)12(18)14(9)20-16(22)19(17(23)21(15)20)8-5-3-2-4-6-8/h2-6,9-15H,7H2,1H3/t9-,10-,11?,12-,13+,14-,15-,18?/m1/s1
InChIKeyPUBYPULNWGFBOW-YURFGYCSSA-N
XLogP0.66
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione with MolForge

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Related Compounds

(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1S,2S,3S,9S,10R,11S,12S,13S)-1-methyl-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079407
(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557314
(1S,2S,8S,10R,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557315
(1S,10S)-13-hydroxy-13-(4-methylphenyl)-6-phenyl-4,6,8-triazahexacyclo[7.5.0.02,14.03,11.04,8.010,12]tetradecane-5,7-dione
CID 166637036
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1S,2S,10S,11S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
CID 99954820
(1R,2R,3R,9R,10S,11R,12R,13S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 119079400
(1S,2S,3R,9R,10R,11R,12R,13R)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 124784716
[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate
CID 98556680
(1R,2R,3R,9S,10S,11S,12S,13R)-1-(benzhydryloxymethyl)-6-methyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 119079370
15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
CID 90482165

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The IUPAC name of (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (CID 98163496) is (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione.
What is the SMILES notation for (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The canonical SMILES for (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione is COCC12C3[C@H]4[C@H]3[C@@H]3[C@H]1[C@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13.
What is the InChIKey of (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The InChIKey is PUBYPULNWGFBOW-YURFGYCSSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-7-18-11-9-10(11)15-13(18)12(18)14(9)20-16(22)19(17(23)21(15)20)8-5-3-2-4-6-8/h2-6,9-15H,7H2,1H3/t9-,10-,11?,12-,13+,14-,15-,18?/m1/s1.
What are the key properties of (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione has a molecular weight of 323.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione is sourced from PubChem (CID 98163496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).