[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea

C23H34N4O2 — CID 70203600

IUPAC[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea
SMILESCCCCCCCC1CC(c2ccnc3ccc(OC)cc23)CCN1NC(N)=O
InChIInChI=1S/C23H34N4O2/c1-3-4-5-6-7-8-18-15-17(12-14-27(18)26-23(24)28)20-11-13-25-22-10-9-19(29-2)16-21(20)22/h9-11,13,16-18H,3-8,12,14-15H2,1-2H3,(H3,24,26,28)
InChIKeyBUROMWQRYMARNV-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.74
Rot. Bonds9

About [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea

[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea (PubChem CID 70203600) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea.

Molecular Properties

Compound Name[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea
PubChem CID70203600
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea
SMILESCCCCCCCC1CC(c2ccnc3ccc(OC)cc23)CCN1NC(N)=O
InChIInChI=1S/C23H34N4O2/c1-3-4-5-6-7-8-18-15-17(12-14-27(18)26-23(24)28)20-11-13-25-22-10-9-19(29-2)16-21(20)22/h9-11,13,16-18H,3-8,12,14-15H2,1-2H3,(H3,24,26,28)
InChIKeyBUROMWQRYMARNV-UHFFFAOYSA-N
XLogP4.74
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1-heptylpiperidin-4-yl)amino]-1-(6-methoxyquinolin-4-yl)ethanol
CID 22255916
4-(diheptylamino)-N-(6-methoxyquinolin-4-yl)butanamide
CID 44534039
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate
CID 22386513
(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 135027298
(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione
CID 10556451
(2R,3R,4R)-4-(heptylamino)-2-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-3-carboxamide
CID 70132510
1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid
CID 18177046
2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
CID 57230362
(3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 173255851
methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
CID 82665606
[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
CID 10762459

Frequently Asked Questions

What is the IUPAC name of [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea?
The IUPAC name of [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea (CID 70203600) is [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea.
What is the SMILES notation for [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea?
The canonical SMILES for [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea is CCCCCCCC1CC(c2ccnc3ccc(OC)cc23)CCN1NC(N)=O.
What is the InChIKey of [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea?
The InChIKey is BUROMWQRYMARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-4-5-6-7-8-18-15-17(12-14-27(18)26-23(24)28)20-11-13-25-22-10-9-19(29-2)16-21(20)22/h9-11,13,16-18H,3-8,12,14-15H2,1-2H3,(H3,24,26,28).
What are the key properties of [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea?
[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea has a molecular weight of 398.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea is sourced from PubChem (CID 70203600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).