1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid

C26H38N4O7 — CID 18177046

IUPAC1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid
SMILESCCCCCCCN1CCC(NC(=O)Nc2ccnc3ccc(OC)cc23)C(CO)C1.O=C(O)C(=O)O
InChIInChI=1S/C24H36N4O3.C2H2O4/c1-3-4-5-6-7-13-28-14-11-21(18(16-28)17-29)26-24(30)27-23-10-12-25-22-9-8-19(31-2)15-20(22)23;3-1(4)2(5)6/h8-10,12,15,18,21,29H,3-7,11,13-14,16-17H2,1-2H3,(H2,25,26,27,30);(H,3,4)(H,5,6)
InChIKeyHYKFTCSGOIOBSK-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.17
Rot. Bonds10

About 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid

1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid (PubChem CID 18177046) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid.

Molecular Properties

Compound Name1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid
PubChem CID18177046
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid
SMILESCCCCCCCN1CCC(NC(=O)Nc2ccnc3ccc(OC)cc23)C(CO)C1.O=C(O)C(=O)O
InChIInChI=1S/C24H36N4O3.C2H2O4/c1-3-4-5-6-7-13-28-14-11-21(18(16-28)17-29)26-24(30)27-23-10-12-25-22-9-8-19(31-2)15-20(22)23;3-1(4)2(5)6/h8-10,12,15,18,21,29H,3-7,11,13-14,16-17H2,1-2H3,(H2,25,26,27,30);(H,3,4)(H,5,6)
InChIKeyHYKFTCSGOIOBSK-UHFFFAOYSA-N
XLogP3.17
TPSA161.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[(1-heptylpiperidin-4-yl)amino]-1-(6-methoxyquinolin-4-yl)ethanol
CID 22255916
2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
CID 57230362
methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate
CID 22386513
4-(diheptylamino)-N-(6-methoxyquinolin-4-yl)butanamide
CID 44534039
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
3-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70176951
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346543
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173992
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70176616
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
CID 70175075

Frequently Asked Questions

What is the IUPAC name of 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid?
The IUPAC name of 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid (CID 18177046) is 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid.
What is the SMILES notation for 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid?
The canonical SMILES for 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid is CCCCCCCN1CCC(NC(=O)Nc2ccnc3ccc(OC)cc23)C(CO)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid?
The InChIKey is HYKFTCSGOIOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3.C2H2O4/c1-3-4-5-6-7-13-28-14-11-21(18(16-28)17-29)26-24(30)27-23-10-12-25-22-9-8-19(31-2)15-20(22)23;3-1(4)2(5)6/h8-10,12,15,18,21,29H,3-7,11,13-14,16-17H2,1-2H3,(H2,25,26,27,30);(H,3,4)(H,5,6).
What are the key properties of 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid?
1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid has a molecular weight of 518.61 g/mol, XLogP of 3.17, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-heptyl-3-(hydroxymethyl)piperidin-4-yl]-3-(6-methoxyquinolin-4-yl)urea;oxalic acid is sourced from PubChem (CID 18177046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).