1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea

C24H23ClN4O2 — CID 86936082

IUPAC1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)Cc2ccc(Cl)nc2)C3)cc1
InChIInChI=1S/C24H23ClN4O2/c1-16-5-8-19(9-6-16)27-24(31)28-21-4-2-3-18-15-29(12-11-20(18)21)23(30)13-17-7-10-22(25)26-14-17/h2-10,14H,11-13,15H2,1H3,(H2,27,28,31)
InChIKeyXHDIONOMXANJOX-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.81
Rot. Bonds4

About 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea

1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea (PubChem CID 86936082) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
PubChem CID86936082
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)Cc2ccc(Cl)nc2)C3)cc1
InChIInChI=1S/C24H23ClN4O2/c1-16-5-8-19(9-6-16)27-24(31)28-21-4-2-3-18-15-29(12-11-20(18)21)23(30)13-17-7-10-22(25)26-14-17/h2-10,14H,11-13,15H2,1H3,(H2,27,28,31)
InChIKeyXHDIONOMXANJOX-UHFFFAOYSA-N
XLogP4.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea with MolForge

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Related Compounds

1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321663
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86950826
1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 86933892
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
CID 43808490
1-(6-chloro-3-pyridinyl)-3-(4-methylphenyl)urea
CID 47433187
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea (CID 86936082) is 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)Cc2ccc(Cl)nc2)C3)cc1.
What is the InChIKey of 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?
The InChIKey is XHDIONOMXANJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-16-5-8-19(9-6-16)27-24(31)28-21-4-2-3-18-15-29(12-11-20(18)21)23(30)13-17-7-10-22(25)26-14-17/h2-10,14H,11-13,15H2,1H3,(H2,27,28,31).
What are the key properties of 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?
1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea has a molecular weight of 434.93 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 86936082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).