1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea

C23H27N3O5 — CID 20924390

IUPAC1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H27N3O5/c1-14(2)12-26-13-18(16-8-6-7-9-17(16)22(26)27)25-23(28)24-15-10-19(29-3)21(31-5)20(11-15)30-4/h6-11,13-14H,12H2,1-5H3,(H2,24,25,28)
InChIKeyXQPVDYJZGYRAOC-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.33
Rot. Bonds7

About 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 20924390) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID20924390
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H27N3O5/c1-14(2)12-26-13-18(16-8-6-7-9-17(16)22(26)27)25-23(28)24-15-10-19(29-3)21(31-5)20(11-15)30-4/h6-11,13-14H,12H2,1-5H3,(H2,24,25,28)
InChIKeyXQPVDYJZGYRAOC-UHFFFAOYSA-N
XLogP4.33
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924387
1-(5-methyl-1,2-oxazol-3-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924386
1-(4-bromo-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924392
1-(5-chloro-2-pyridinyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924479
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924453
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924541
2-benzyl-4-(3,4,5-trimethoxyanilino)isoquinolin-1-one
CID 76683748
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924484
methyl 2-[(3,4,5-trimethoxyphenyl)carbamoylamino]benzoate
CID 17374900
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
1-(2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-1-propylurea
CID 20924440

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea (CID 20924390) is 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is XQPVDYJZGYRAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)12-26-13-18(16-8-6-7-9-17(16)22(26)27)25-23(28)24-15-10-19(29-3)21(31-5)20(11-15)30-4/h6-11,13-14H,12H2,1-5H3,(H2,24,25,28).
What are the key properties of 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 425.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 20924390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).