(1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

C25H25N3O4 — CID 24790389

IUPAC(1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(CC)[C@H]2C1=O
InChIInChI=1S/C25H25N3O4/c1-4-25-19-18(21(29)26(5-2)22(19)30)20(16-13-11-15(3)12-14-16)28(25)24(32)27(23(25)31)17-9-7-6-8-10-17/h6-14,18-20H,4-5H2,1-3H3/t18-,19-,20-,25-/m1/s1
InChIKeyKHYHLMAVGIEBNE-KYCQWFEFSA-N
MW431.49 g/mol
LogP3.29
Rot. Bonds4

About (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

(1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (PubChem CID 24790389) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
PubChem CID24790389
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(CC)[C@H]2C1=O
InChIInChI=1S/C25H25N3O4/c1-4-25-19-18(21(29)26(5-2)22(19)30)20(16-13-11-15(3)12-14-16)28(25)24(32)27(23(25)31)17-9-7-6-8-10-17/h6-14,18-20H,4-5H2,1-3H3/t18-,19-,20-,25-/m1/s1
InChIKeyKHYHLMAVGIEBNE-KYCQWFEFSA-N
XLogP3.29
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The IUPAC name of (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (CID 24790389) is (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.
What is the SMILES notation for (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The canonical SMILES for (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(CC)[C@H]2C1=O.
What is the InChIKey of (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The InChIKey is KHYHLMAVGIEBNE-KYCQWFEFSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-4-25-19-18(21(29)26(5-2)22(19)30)20(16-13-11-15(3)12-14-16)28(25)24(32)27(23(25)31)17-9-7-6-8-10-17/h6-14,18-20H,4-5H2,1-3H3/t18-,19-,20-,25-/m1/s1.
What are the key properties of (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
(1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone has a molecular weight of 431.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-2,10-diethyl-7-(4-methylphenyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is sourced from PubChem (CID 24790389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).