1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C25H22N4O2 — CID 133457938

IUPAC1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCC(=O)c1ccc(C#N)cc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H22N4O2/c1-17(30)21-11-10-18(15-26)14-24(21)29-13-12-22-19(16-29)6-5-9-23(22)28-25(31)27-20-7-3-2-4-8-20/h2-11,14H,12-13,16H2,1H3,(H2,27,28,31)
InChIKeyIPSMZUORFXIALZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.97
Rot. Bonds4

About 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 133457938) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID133457938
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCC(=O)c1ccc(C#N)cc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C25H22N4O2/c1-17(30)21-11-10-18(15-26)14-24(21)29-13-12-22-19(16-29)6-5-9-23(22)28-25(31)27-20-7-3-2-4-8-20/h2-11,14H,12-13,16H2,1H3,(H2,27,28,31)
InChIKeyIPSMZUORFXIALZ-UHFFFAOYSA-N
XLogP4.97
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931
1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295986
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295939
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
CID 133456920
1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 133295984
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 133457938) is 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is CC(=O)c1ccc(C#N)cc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is IPSMZUORFXIALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17(30)21-11-10-18(15-26)14-24(21)29-13-12-22-19(16-29)6-5-9-23(22)28-25(31)27-20-7-3-2-4-8-20/h2-11,14H,12-13,16H2,1H3,(H2,27,28,31).
What are the key properties of 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 410.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 133457938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).