(5-methyl-2-propan-2-ylphenyl) 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

C29H34N2O2 — CID 3269899

IUPAC(5-methyl-2-propan-2-ylphenyl) 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(C(C)C)c(OC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)c1
InChIInChI=1S/C29H34N2O2/c1-16(2)20-10-9-17(3)13-23(20)33-26(32)29-12-11-28(8,27(29,6)7)24-25(29)31-22-15-19(5)18(4)14-21(22)30-24/h9-10,13-16H,11-12H2,1-8H3
InChIKeyWFPFPTXUDZIIHI-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.61
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 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

(5-methyl-2-propan-2-ylphenyl) 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 3269899) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 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(5-methyl-2-propan-2-ylphenyl) 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 CID3269899
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 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(C(C)C)c(OC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)c1
InChIInChI=1S/C29H34N2O2/c1-16(2)20-10-9-17(3)13-23(20)33-26(32)29-12-11-28(8,27(29,6)7)24-25(29)31-22-15-19(5)18(4)14-21(22)30-24/h9-10,13-16H,11-12H2,1-8H3
InChIKeyWFPFPTXUDZIIHI-UHFFFAOYSA-N
XLogP6.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylphenyl) 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 (5-methyl-2-propan-2-ylphenyl) 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 (5-methyl-2-propan-2-ylphenyl) 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 3269899) is (5-methyl-2-propan-2-ylphenyl) 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 (5-methyl-2-propan-2-ylphenyl) 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 (5-methyl-2-propan-2-ylphenyl) 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(C(C)C)c(OC(=O)C23CCC(C)(c4nc5cc(C)c(C)cc5nc42)C3(C)C)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 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 WFPFPTXUDZIIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-16(2)20-10-9-17(3)13-23(20)33-26(32)29-12-11-28(8,27(29,6)7)24-25(29)31-22-15-19(5)18(4)14-21(22)30-24/h9-10,13-16H,11-12H2,1-8H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 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?
(5-methyl-2-propan-2-ylphenyl) 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 442.60 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 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 3269899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).