(4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

C26H28N2O2 — CID 3269900

IUPAC(4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)cc1
InChIInChI=1S/C26H28N2O2/c1-15-7-9-18(10-8-15)30-23(29)26-12-11-25(6,24(26,4)5)21-22(26)28-20-14-17(3)16(2)13-19(20)27-21/h7-10,13-14H,11-12H2,1-6H3
InChIKeyUBGYFESNEFXLFZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.49
Rot. Bonds2

About (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

(4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (PubChem CID 3269900) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
PubChem CID3269900
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)cc1
InChIInChI=1S/C26H28N2O2/c1-15-7-9-18(10-8-15)30-23(29)26-12-11-25(6,24(26,4)5)21-22(26)28-20-14-17(3)16(2)13-19(20)27-21/h7-10,13-14H,11-12H2,1-6H3
InChIKeyUBGYFESNEFXLFZ-UHFFFAOYSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The IUPAC name of (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (CID 3269900) is (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is Cc1ccc(OC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The InChIKey is UBGYFESNEFXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-15-7-9-18(10-8-15)30-23(29)26-12-11-25(6,24(26,4)5)21-22(26)28-20-14-17(3)16(2)13-19(20)27-21/h7-10,13-14H,11-12H2,1-6H3.
What are the key properties of (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
(4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is sourced from PubChem (CID 3269900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).