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

C25H25N3O4 — CID 24790392

IUPAC(1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-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(c4ccc(C)cc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIInChI=1S/C25H25N3O4/c1-5-26-21(29)18-19(22(26)30)25(4)23(31)27(17-12-8-15(3)9-13-17)24(32)28(25)20(18)16-10-6-14(2)7-11-16/h6-13,18-20H,5H2,1-4H3/t18-,19-,20-,25-/m1/s1
InChIKeyDLKMPAOBEXBBKV-KYCQWFEFSA-N
MW431.49 g/mol
LogP3.21
Rot. Bonds3

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

(1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (PubChem CID 24790392) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
PubChem CID24790392
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-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(c4ccc(C)cc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIInChI=1S/C25H25N3O4/c1-5-26-21(29)18-19(22(26)30)25(4)23(31)27(17-12-8-15(3)9-13-17)24(32)28(25)20(18)16-10-6-14(2)7-11-16/h6-13,18-20H,5H2,1-4H3/t18-,19-,20-,25-/m1/s1
InChIKeyDLKMPAOBEXBBKV-KYCQWFEFSA-N
XLogP3.21
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.21
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)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-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)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The IUPAC name of (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (CID 24790392) is (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-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)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The canonical SMILES for (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-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(c4ccc(C)cc4)C(=O)[C@@]3(C)[C@H]2C1=O.
What is the InChIKey of (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The InChIKey is DLKMPAOBEXBBKV-KYCQWFEFSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-5-26-21(29)18-19(22(26)30)25(4)23(31)27(17-12-8-15(3)9-13-17)24(32)28(25)20(18)16-10-6-14(2)7-11-16/h6-13,18-20H,5H2,1-4H3/t18-,19-,20-,25-/m1/s1.
What are the key properties of (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
(1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-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 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-10-ethyl-2-methyl-4,7-bis(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is sourced from PubChem (CID 24790392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).