(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H23N5O2 — CID 10362906

IUPAC(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@]1(C)N=N[C@]2(C)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H23N5O2/c1-20-22(14-16-10-6-4-7-11-16,15-17-12-8-5-9-13-17)21(2,24-23-20)27-19(29)25(3)18(28)26(20)27/h4-13H,14-15H2,1-3H3/t20-,21+
InChIKeySOIILXLRVCVPSA-OYRHEFFESA-N
MW389.46 g/mol
LogP2.65
Rot. Bonds4

About (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 10362906) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID10362906
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@]1(C)N=N[C@]2(C)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H23N5O2/c1-20-22(14-16-10-6-4-7-11-16,15-17-12-8-5-9-13-17)21(2,24-23-20)27-19(29)25(3)18(28)26(20)27/h4-13H,14-15H2,1-3H3/t20-,21+
InChIKeySOIILXLRVCVPSA-OYRHEFFESA-N
XLogP2.65
TPSA73.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

4-Methyl-10-(1-phenyl-ethylidene)-2,4,6-triaza-tricyclo[5.2.1.0(2,6)]decane-3,5-dione
CID 598078
3,5,7-Triazatricyclo[6.3.0.0(3,7)]undec-11-ene-4,6-dione, 2,2-diphenyl-5-methyl-
CID 615813
6-benzyl-2,6,7-trimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10016792
(1R,7S)-4,10,10-trimethyl-1,7-diphenyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 9975846
(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10041268
6-Benzyl-2,6-dimethyl-5,7-dimethylidenepyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10636709
6,6-Dibenzyl-2-methyl-5,7-dimethylidenepyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10689822
6,6-dibenzyl-2,7-dimethyl-5-methylidene-7H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 10832436
4-[(1S,7R)-7-(4-cyanophenyl)-4,10,10-trimethyl-3,5-dioxo-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-en-1-yl]benzonitrile
CID 10835430
4-Methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90487274
(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 94037304
(1S,7S)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98163958

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 10362906) is (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@@]1(C)N=N[C@]2(C)C1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SOIILXLRVCVPSA-OYRHEFFESA-N. The full InChI is InChI=1S/C22H23N5O2/c1-20-22(14-16-10-6-4-7-11-16,15-17-12-8-5-9-13-17)21(2,24-23-20)27-19(29)25(3)18(28)26(20)27/h4-13H,14-15H2,1-3H3/t20-,21+.
What are the key properties of (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 389.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-10,10-dibenzyl-1,4,7-trimethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 10362906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).