(4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate

C27H28N2O4 — CID 5261329

IUPAC(4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)cc1
InChIInChI=1S/C27H28N2O4/c1-15(2)16-6-8-17(9-7-16)33-24(30)27-11-10-26(5,25(27,3)4)22-23(27)29-19-13-21-20(31-14-32-21)12-18(19)28-22/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyPZZZLYQQLUENCO-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.42
Rot. Bonds3

About (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate

(4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate (PubChem CID 5261329) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
PubChem CID5261329
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)cc1
InChIInChI=1S/C27H28N2O4/c1-15(2)16-6-8-17(9-7-16)33-24(30)27-11-10-26(5,25(27,3)4)22-23(27)29-19-13-21-20(31-14-32-21)12-18(19)28-22/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyPZZZLYQQLUENCO-UHFFFAOYSA-N
XLogP5.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate (CID 5261329) is (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate is CC(C)c1ccc(OC(=O)C23CCC(C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
The InChIKey is PZZZLYQQLUENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-15(2)16-6-8-17(9-7-16)33-24(30)27-11-10-26(5,25(27,3)4)22-23(27)29-19-13-21-20(31-14-32-21)12-18(19)28-22/h6-9,12-13,15H,10-11,14H2,1-5H3.
What are the key properties of (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate?
(4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate is sourced from PubChem (CID 5261329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).