4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

C24H24N4O2 — CID 14403745

IUPAC4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCC(C)c1ccc(N2C(=O)C3Cc4ncn(Cc5ccccc5)c4CN3C2=O)cc1
InChIInChI=1S/C24H24N4O2/c1-16(2)18-8-10-19(11-9-18)28-23(29)21-12-20-22(14-27(21)24(28)30)26(15-25-20)13-17-6-4-3-5-7-17/h3-11,15-16,21H,12-14H2,1-2H3
InChIKeyBSUPAZUFJSSEHZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.95
Rot. Bonds4

About 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (PubChem CID 14403745) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.

Molecular Properties

Compound Name4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
PubChem CID14403745
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCC(C)c1ccc(N2C(=O)C3Cc4ncn(Cc5ccccc5)c4CN3C2=O)cc1
InChIInChI=1S/C24H24N4O2/c1-16(2)18-8-10-19(11-9-18)28-23(29)21-12-20-22(14-27(21)24(28)30)26(15-25-20)13-17-6-4-3-5-7-17/h3-11,15-16,21H,12-14H2,1-2H3
InChIKeyBSUPAZUFJSSEHZ-UHFFFAOYSA-N
XLogP3.95
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The IUPAC name of 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (CID 14403745) is 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.
What is the SMILES notation for 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The canonical SMILES for 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is CC(C)c1ccc(N2C(=O)C3Cc4ncn(Cc5ccccc5)c4CN3C2=O)cc1.
What is the InChIKey of 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The InChIKey is BSUPAZUFJSSEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16(2)18-8-10-19(11-9-18)28-23(29)21-12-20-22(14-27(21)24(28)30)26(15-25-20)13-17-6-4-3-5-7-17/h3-11,15-16,21H,12-14H2,1-2H3.
What are the key properties of 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione has a molecular weight of 400.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is sourced from PubChem (CID 14403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).