1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea

C23H25ClN4O2 — CID 91667442

IUPAC1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)C1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C23H25ClN4O2/c1-27(23(30)26-17-6-3-2-4-7-17)18-9-12-28(13-10-18)15-16-14-20(24)19-8-5-11-25-21(19)22(16)29/h2-8,11,14,18,29H,9-10,12-13,15H2,1H3,(H,26,30)
InChIKeyWCAYTKYENYHTRK-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.72
Rot. Bonds4

About 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea

1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea (PubChem CID 91667442) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea
PubChem CID91667442
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)C1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C23H25ClN4O2/c1-27(23(30)26-17-6-3-2-4-7-17)18-9-12-28(13-10-18)15-16-14-20(24)19-8-5-11-25-21(19)22(16)29/h2-8,11,14,18,29H,9-10,12-13,15H2,1H3,(H,26,30)
InChIKeyWCAYTKYENYHTRK-UHFFFAOYSA-N
XLogP4.72
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 91667484
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863
2-[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 78333510
7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol
CID 157165811
5-chloro-7-(chloromethyl)quinolin-8-ol
CID 4702114
[5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-yl] pyridine-4-carboxylate
CID 3464185
1-methyl-3-(4-phenylphenyl)-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 20782286
5-methyl-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23765907
5-chloro-8-hydroxyquinoline-7-carboxylic acid
CID 14534767
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea (CID 91667442) is 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)C1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1.
What is the InChIKey of 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea?
The InChIKey is WCAYTKYENYHTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-27(23(30)26-17-6-3-2-4-7-17)18-9-12-28(13-10-18)15-16-14-20(24)19-8-5-11-25-21(19)22(16)29/h2-8,11,14,18,29H,9-10,12-13,15H2,1H3,(H,26,30).
What are the key properties of 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea?
1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea has a molecular weight of 424.93 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]-1-methyl-3-phenylurea is sourced from PubChem (CID 91667442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).