(4-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

C28H32N2O2 — CID 3258031

IUPAC(4-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
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(C(C)C)cc2)CCC3(C)C1(C)C
InChIInChI=1S/C28H32N2O2/c1-16(2)19-8-10-20(11-9-19)32-25(31)28-13-12-27(7,26(28,5)6)23-24(28)30-22-15-18(4)17(3)14-21(22)29-23/h8-11,14-16H,12-13H2,1-7H3
InChIKeyALRVWBMXUQAEKK-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.30
Rot. Bonds3

About (4-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

(4-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 3258031) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (4-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(4-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 CID3258031
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name(4-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
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(C(C)C)cc2)CCC3(C)C1(C)C
InChIInChI=1S/C28H32N2O2/c1-16(2)19-8-10-20(11-9-19)32-25(31)28-13-12-27(7,26(28,5)6)23-24(28)30-22-15-18(4)17(3)14-21(22)29-23/h8-11,14-16H,12-13H2,1-7H3
InChIKeyALRVWBMXUQAEKK-UHFFFAOYSA-N
XLogP6.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-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 (4-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 (4-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 3258031) is (4-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 (4-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 (4-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 Cc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(C(C)C)cc2)CCC3(C)C1(C)C.
What is the InChIKey of (4-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 ALRVWBMXUQAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-16(2)19-8-10-20(11-9-19)32-25(31)28-13-12-27(7,26(28,5)6)23-24(28)30-22-15-18(4)17(3)14-21(22)29-23/h8-11,14-16H,12-13H2,1-7H3.
What are the key properties of (4-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?
(4-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 428.58 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-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 3258031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).