(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile

C13H15N5O4 — CID 101160655

IUPAC(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
SMILESCN1C(=O)[C@@H]2[C@H](N(C)C1=O)[C@]1(C#N)[C@H]2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C13H15N5O4/c1-15-8-6(9(19)16(2)11(15)21)7-10(20)17(3)12(22)18(4)13(7,8)5-14/h6-8H,1-4H3/t6-,7+,8-,13-/m0/s1
InChIKeyFLBAEIBIPKZWLO-BLDDZIHTSA-N
MW305.29 g/mol
LogP-1.09
Rot. Bonds

About (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile

(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile (PubChem CID 101160655) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
PubChem CID101160655
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
SMILESCN1C(=O)[C@@H]2[C@H](N(C)C1=O)[C@]1(C#N)[C@H]2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C13H15N5O4/c1-15-8-6(9(19)16(2)11(15)21)7-10(20)17(3)12(22)18(4)13(7,8)5-14/h6-8H,1-4H3/t6-,7+,8-,13-/m0/s1
InChIKeyFLBAEIBIPKZWLO-BLDDZIHTSA-N
XLogP-1.09
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile 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,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
CID 101160650
2,4,7,7,8,8-hexamethyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 23044137
2,4,8-trimethyl-3,5-dioxo-2,4-diazabicyclo[4.2.0]octane-1,8-dicarbonitrile
CID 101157610
2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetonitrile
CID 84765176
1-methyl-2,5-dioxopyrrolidine-3-carbonitrile
CID 83815093
(5S,6R)-5-fluoro-6-methoxy-1,3,6-trimethyl-1,3-diazinane-2,4-dione
CID 139202264
1,3-dimethyl-5-nitroso-1,3-diazinane-2,4,6-trione
CID 23422721
sodium;hydride;1,3,5-trimethyl-1,3-diazinane-2,4,6-trione
CID 173035286
7,13-dimethyl-7,13-diazapentacyclo[8.5.0.01,4.05,9.011,15]pentadec-2-ene-6,8,12,14-tetrone
CID 163542742
1,3-dimethyl-5-(sulfanylmethyl)imidazolidine-2,4-dione
CID 87233904
(1R,6S)-2,4-dimethyl-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 101042940
(2S,6S,8R,12R)-1,4,10-trimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11380676

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
The IUPAC name of (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile (CID 101160655) is (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile.
What is the SMILES notation for (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
The canonical SMILES for (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile is CN1C(=O)[C@@H]2[C@H](N(C)C1=O)[C@]1(C#N)[C@H]2C(=O)N(C)C(=O)N1C.
What is the InChIKey of (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
The InChIKey is FLBAEIBIPKZWLO-BLDDZIHTSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-15-8-6(9(19)16(2)11(15)21)7-10(20)17(3)12(22)18(4)13(7,8)5-14/h6-8H,1-4H3/t6-,7+,8-,13-/m0/s1.
What are the key properties of (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile has a molecular weight of 305.29 g/mol, XLogP of -1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile is sourced from PubChem (CID 101160655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).