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

C23H19N5O3 — CID 133295955

IUPAC1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H19N5O3/c24-14-17-13-19(28(30)31)9-10-22(17)27-12-11-20-16(15-27)5-4-8-21(20)26-23(29)25-18-6-2-1-3-7-18/h1-10,13H,11-12,15H2,(H2,25,26,29)
InChIKeyQVQCOKUJPKHKHB-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.67
Rot. Bonds4

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

1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 133295955) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID133295955
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H19N5O3/c24-14-17-13-19(28(30)31)9-10-22(17)27-12-11-20-16(15-27)5-4-8-21(20)26-23(29)25-18-6-2-1-3-7-18/h1-10,13H,11-12,15H2,(H2,25,26,29)
InChIKeyQVQCOKUJPKHKHB-UHFFFAOYSA-N
XLogP4.67
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938
1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953
1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295986
1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295939
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 133295984
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 133295955) is 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is N#Cc1cc([N+](=O)[O-])ccc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is QVQCOKUJPKHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c24-14-17-13-19(28(30)31)9-10-22(17)27-12-11-20-16(15-27)5-4-8-21(20)26-23(29)25-18-6-2-1-3-7-18/h1-10,13H,11-12,15H2,(H2,25,26,29).
What are the key properties of 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 413.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 133295955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).