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

C28H29N3O2 — CID 10071902

IUPAC1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)CCc3ccccc3)n(C)c(=O)c2cc1C
InChIInChI=1S/C28H29N3O2/c1-19-17-23-24(18-20(19)2)27(32)31(4)26(25(23)22-13-9-6-10-14-22)29-28(33)30(3)16-15-21-11-7-5-8-12-21/h5-14,17-18H,15-16H2,1-4H3,(H,29,33)
InChIKeyKXDFNFPRYVPCBY-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.53
Rot. Bonds5

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

1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10071902) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10071902
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)CCc3ccccc3)n(C)c(=O)c2cc1C
InChIInChI=1S/C28H29N3O2/c1-19-17-23-24(18-20(19)2)27(32)31(4)26(25(23)22-13-9-6-10-14-22)29-28(33)30(3)16-15-21-11-7-5-8-12-21/h5-14,17-18H,15-16H2,1-4H3,(H,29,33)
InChIKeyKXDFNFPRYVPCBY-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10071902) is 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)CCc3ccccc3)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is KXDFNFPRYVPCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-17-23-24(18-20(19)2)27(32)31(4)26(25(23)22-13-9-6-10-14-22)29-28(33)30(3)16-15-21-11-7-5-8-12-21/h5-14,17-18H,15-16H2,1-4H3,(H,29,33).
What are the key properties of 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 439.56 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-phenylethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).