3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole

C28H29N7O — CID 19571439

IUPAC3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole
SMILESCc1noc(C)c1C12CC3CC(CC(Cc4nc5c6cnn(-c7ccccc7)c6ncn5n4)(C3)C1)C2
InChIInChI=1S/C28H29N7O/c1-17-24(18(2)36-33-17)28-11-19-8-20(12-28)10-27(9-19,15-28)13-23-31-26-22-14-30-35(21-6-4-3-5-7-21)25(22)29-16-34(26)32-23/h3-7,14,16,19-20H,8-13,15H2,1-2H3
InChIKeyWQQIUPYYCUYTGQ-UHFFFAOYSA-N
MW479.59 g/mol
LogP5.15
Rot. Bonds4

About 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole

3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole (PubChem CID 19571439) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole
PubChem CID19571439
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole
SMILESCc1noc(C)c1C12CC3CC(CC(Cc4nc5c6cnn(-c7ccccc7)c6ncn5n4)(C3)C1)C2
InChIInChI=1S/C28H29N7O/c1-17-24(18(2)36-33-17)28-11-19-8-20(12-28)10-27(9-19,15-28)13-23-31-26-22-14-30-35(21-6-4-3-5-7-21)25(22)29-16-34(26)32-23/h3-7,14,16,19-20H,8-13,15H2,1-2H3
InChIKeyWQQIUPYYCUYTGQ-UHFFFAOYSA-N
XLogP5.15
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole (CID 19571439) is 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole is Cc1noc(C)c1C12CC3CC(CC(Cc4nc5c6cnn(-c7ccccc7)c6ncn5n4)(C3)C1)C2.
What is the InChIKey of 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole?
The InChIKey is WQQIUPYYCUYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-17-24(18(2)36-33-17)28-11-19-8-20(12-28)10-27(9-19,15-28)13-23-31-26-22-14-30-35(21-6-4-3-5-7-21)25(22)29-16-34(26)32-23/h3-7,14,16,19-20H,8-13,15H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole?
3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole has a molecular weight of 479.59 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]-1-adamantyl]-1,2-oxazole is sourced from PubChem (CID 19571439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).