(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione

C15H18N4O2 — CID 102246126

IUPAC(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione
SMILESCN1C(=O)[C@H]2[C@@H]3C=Cc4nn(C(C)(C)C)nc4[C@@H]3[C@H]2C1=O
InChIInChI=1S/C15H18N4O2/c1-15(2,3)19-16-8-6-5-7-9(12(8)17-19)11-10(7)13(20)18(4)14(11)21/h5-7,9-11H,1-4H3/t7-,9+,10+,11-/m1/s1
InChIKeyNOVAJQXYASKPQU-GRLWKWRFSA-N
MW286.34 g/mol
LogP1.00
Rot. Bonds

About (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione

(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione (PubChem CID 102246126) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione.

Molecular Properties

Compound Name(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione
PubChem CID102246126
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione
SMILESCN1C(=O)[C@H]2[C@@H]3C=Cc4nn(C(C)(C)C)nc4[C@@H]3[C@H]2C1=O
InChIInChI=1S/C15H18N4O2/c1-15(2,3)19-16-8-6-5-7-9(12(8)17-19)11-10(7)13(20)18(4)14(11)21/h5-7,9-11H,1-4H3/t7-,9+,10+,11-/m1/s1
InChIKeyNOVAJQXYASKPQU-GRLWKWRFSA-N
XLogP1.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione?
The IUPAC name of (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione (CID 102246126) is (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione.
What is the SMILES notation for (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione?
The canonical SMILES for (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione is CN1C(=O)[C@H]2[C@@H]3C=Cc4nn(C(C)(C)C)nc4[C@@H]3[C@H]2C1=O.
What is the InChIKey of (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione?
The InChIKey is NOVAJQXYASKPQU-GRLWKWRFSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-15(2,3)19-16-8-6-5-7-9(12(8)17-19)11-10(7)13(20)18(4)14(11)21/h5-7,9-11H,1-4H3/t7-,9+,10+,11-/m1/s1.
What are the key properties of (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione?
(1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione has a molecular weight of 286.34 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,14R)-4-tert-butyl-12-methyl-3,4,5,12-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-2,5,7-triene-11,13-dione is sourced from PubChem (CID 102246126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).