1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea

C24H29N3O2 — CID 20924440

IUPAC1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea
SMILESCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C24H29N3O2/c1-5-14-27(22-13-9-6-10-18(22)4)24(29)25-21-16-26(15-17(2)3)23(28)20-12-8-7-11-19(20)21/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyVPCCRMNPYKTFKE-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.41
Rot. Bonds6

About 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea

1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea (PubChem CID 20924440) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea
PubChem CID20924440
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea
SMILESCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C24H29N3O2/c1-5-14-27(22-13-9-6-10-18(22)4)24(29)25-21-16-26(15-17(2)3)23(28)20-12-8-7-11-19(20)21/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyVPCCRMNPYKTFKE-UHFFFAOYSA-N
XLogP5.41
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea (CID 20924440) is 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea is CCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea?
The InChIKey is VPCCRMNPYKTFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-5-14-27(22-13-9-6-10-18(22)4)24(29)25-21-16-26(15-17(2)3)23(28)20-12-8-7-11-19(20)21/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,29).
What are the key properties of 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea?
1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea has a molecular weight of 391.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea is sourced from PubChem (CID 20924440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).