(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione

C22H23N3O2 — CID 10361224

IUPAC(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
SMILESCn1c(=O)n2n(c1=O)[C@]1(C)C(Cc3ccccc3)(Cc3ccccc3)[C@]21C
InChIInChI=1S/C22H23N3O2/c1-20-21(2,25-19(27)23(3)18(26)24(20)25)22(20,14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/t20-,21+
InChIKeySAAFTVVYAUNADU-OYRHEFFESA-N
MW361.44 g/mol
LogP2.28
Rot. Bonds4

About (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione

(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione (PubChem CID 10361224) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione.

Molecular Properties

Compound Name(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
PubChem CID10361224
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
SMILESCn1c(=O)n2n(c1=O)[C@]1(C)C(Cc3ccccc3)(Cc3ccccc3)[C@]21C
InChIInChI=1S/C22H23N3O2/c1-20-21(2,25-19(27)23(3)18(26)24(20)25)22(20,14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/t20-,21+
InChIKeySAAFTVVYAUNADU-OYRHEFFESA-N
XLogP2.28
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,6,6,9-Pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione
CID 13166424
(2R,4S)-3-benzyl-2,3,4,7-tetramethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 9994099
(2R,4S)-2,4-dibenzyl-3,3,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 10248044
(2S,4S)-2,3,3,7-tetramethyl-4-phenyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 10858587
(2R,4S)-3,3,7-trimethyl-2,4-diphenyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 15204383

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione?
The IUPAC name of (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione (CID 10361224) is (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione.
What is the SMILES notation for (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione?
The canonical SMILES for (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione is Cn1c(=O)n2n(c1=O)[C@]1(C)C(Cc3ccccc3)(Cc3ccccc3)[C@]21C.
What is the InChIKey of (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione?
The InChIKey is SAAFTVVYAUNADU-OYRHEFFESA-N. The full InChI is InChI=1S/C22H23N3O2/c1-20-21(2,25-19(27)23(3)18(26)24(20)25)22(20,14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/t20-,21+.
What are the key properties of (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione?
(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione has a molecular weight of 361.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione is sourced from PubChem (CID 10361224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).