(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C24H29N3O2 — CID 94037430

IUPAC(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]3C=C[C@@H]3[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C24H29N3O2/c1-22(2,3)18-14-24(23(4,5)6)17-13-12-16(17)19(18)26-20(28)25(21(29)27(24)26)15-10-8-7-9-11-15/h7-14,16-17,19H,1-6H3/t16-,17-,19-,24-/m0/s1
InChIKeyNTWZKDXZDZYCLR-ANEIOGAWSA-N
MW391.52 g/mol
LogP3.89
Rot. Bonds1

About (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 94037430) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID94037430
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]3C=C[C@@H]3[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C24H29N3O2/c1-22(2,3)18-14-24(23(4,5)6)17-13-12-16(17)19(18)26-20(28)25(21(29)27(24)26)15-10-8-7-9-11-15/h7-14,16-17,19H,1-6H3/t16-,17-,19-,24-/m0/s1
InChIKeyNTWZKDXZDZYCLR-ANEIOGAWSA-N
XLogP3.89
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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Related Compounds

(1S,8S,14S,17S)-11-phenyl-9,11,13-triazapentacyclo[6.5.4.02,7.09,13.014,17]heptadeca-2,4,6,15-tetraene-10,12-dione
CID 98556618
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 94037190
(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile
CID 94037193
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 101107139
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(1S,7R,8R,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-8-carbonitrile
CID 94037201
(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,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10550416

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 94037430) is (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is CC(C)(C)C1=C[C@@]2(C(C)(C)C)[C@H]3C=C[C@@H]3[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is NTWZKDXZDZYCLR-ANEIOGAWSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-22(2,3)18-14-24(23(4,5)6)17-13-12-16(17)19(18)26-20(28)25(21(29)27(24)26)15-10-8-7-9-11-15/h7-14,16-17,19H,1-6H3/t16-,17-,19-,24-/m0/s1.
What are the key properties of (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 391.52 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 94037430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).