(3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C25H26N2O2 — CID 4728764

IUPAC(3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)c1
InChIInChI=1S/C25H26N2O2/c1-15-12-16(2)14-17(13-15)29-22(28)25-11-10-24(5,23(25,3)4)20-21(25)27-19-9-7-6-8-18(19)26-20/h6-9,12-14H,10-11H2,1-5H3
InChIKeyVEAXPWXODYTVHC-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.18
Rot. Bonds2

About (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

(3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 4728764) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID4728764
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)c1
InChIInChI=1S/C25H26N2O2/c1-15-12-16(2)14-17(13-15)29-22(28)25-11-10-24(5,23(25,3)4)20-21(25)27-19-9-7-6-8-18(19)26-20/h6-9,12-14H,10-11H2,1-5H3
InChIKeyVEAXPWXODYTVHC-UHFFFAOYSA-N
XLogP5.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 4728764) is (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is Cc1cc(C)cc(OC(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is VEAXPWXODYTVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-15-12-16(2)14-17(13-15)29-22(28)25-11-10-24(5,23(25,3)4)20-21(25)27-19-9-7-6-8-18(19)26-20/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
(3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 4728764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).