1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C28H29N3O2 — CID 10026200

IUPAC1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCCN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIInChI=1S/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33)
InChIKeyGQZCKCNQGNTWQE-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.88
Rot. Bonds5

About 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10026200) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10026200
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCCN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIInChI=1S/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33)
InChIKeyGQZCKCNQGNTWQE-UHFFFAOYSA-N
XLogP5.88
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10026200) is 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is CCN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C.
What is the InChIKey of 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is GQZCKCNQGNTWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33).
What are the key properties of 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 439.56 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10026200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).