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

C27H27N3O2 — CID 10342371

IUPAC1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2cc1C
InChIInChI=1S/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32)
InChIKeyGMYQERSHEPCLFH-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.49
Rot. Bonds4

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

1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10342371) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10342371
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2cc1C
InChIInChI=1S/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32)
InChIKeyGMYQERSHEPCLFH-UHFFFAOYSA-N
XLogP5.49
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10342371) is 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is GMYQERSHEPCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32).
What are the key properties of 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 425.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10342371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).