1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea

C26H33N3O — CID 24768202

IUPAC1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H33N3O/c1-17(20-12-11-19(25(2,3)4)15-22(20)26(5,6)7)28-24(30)29-23-10-8-9-18-16-27-14-13-21(18)23/h8-17H,1-7H3,(H2,28,29,30)
InChIKeyGVBZLLZZBUJLCS-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.71
Rot. Bonds3

About 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea

1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 24768202) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID24768202
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H33N3O/c1-17(20-12-11-19(25(2,3)4)15-22(20)26(5,6)7)28-24(30)29-23-10-8-9-18-16-27-14-13-21(18)23/h8-17H,1-7H3,(H2,28,29,30)
InChIKeyGVBZLLZZBUJLCS-UHFFFAOYSA-N
XLogP6.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea (CID 24768202) is 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea is CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is GVBZLLZZBUJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-17(20-12-11-19(25(2,3)4)15-22(20)26(5,6)7)28-24(30)29-23-10-8-9-18-16-27-14-13-21(18)23/h8-17H,1-7H3,(H2,28,29,30).
What are the key properties of 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea?
1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 403.57 g/mol, XLogP of 6.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-ditert-butylphenyl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 24768202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).