(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C21H24N2O3 — CID 51458806

IUPAC(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(=O)[C@@H]1[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(C)ccc3N21
InChIInChI=1S/C21H24N2O3/c1-11-6-8-14-13(10-11)7-9-15-16-17(18(12(2)24)22(14)15)20(26)23(19(16)25)21(3,4)5/h6-10,15-18H,1-5H3/t15-,16-,17+,18-/m1/s1
InChIKeyVRDUDBDQAGEVGG-ZJPYXAASSA-N
MW352.43 g/mol
LogP2.57
Rot. Bonds1

About (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51458806) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID51458806
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC(=O)[C@@H]1[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(C)ccc3N21
InChIInChI=1S/C21H24N2O3/c1-11-6-8-14-13(10-11)7-9-15-16-17(18(12(2)24)22(14)15)20(26)23(19(16)25)21(3,4)5/h6-10,15-18H,1-5H3/t15-,16-,17+,18-/m1/s1
InChIKeyVRDUDBDQAGEVGG-ZJPYXAASSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51458806) is (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC(=O)[C@@H]1[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(C)ccc3N21.
What is the InChIKey of (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is VRDUDBDQAGEVGG-ZJPYXAASSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-11-6-8-14-13(10-11)7-9-15-16-17(18(12(2)24)22(14)15)20(26)23(19(16)25)21(3,4)5/h6-10,15-18H,1-5H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 352.43 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,15S,16S)-16-acetyl-13-tert-butyl-5-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51458806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).