4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid

C33H52N4O6 — CID 44534024

IUPAC4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCCCNC(N)=O)cc23)[C@@H](CC)C1.O=C(O)C(=O)O
InChIInChI=1S/C31H50N4O2.C2H2O4/c1-3-5-6-7-9-20-35-21-17-26(25(4-2)24-35)12-11-13-27-16-19-33-30-15-14-28(23-29(27)30)37-22-10-8-18-34-31(32)36;3-1(4)2(5)6/h14-16,19,23,25-26H,3-13,17-18,20-22,24H2,1-2H3,(H3,32,34,36);(H,3,4)(H,5,6)/t25-,26?;/m0./s1
InChIKeyMBFXKFWWDPDTNP-XZTCEYQHSA-N
MW600.80 g/mol
LogP5.86
Rot. Bonds17

About 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid

4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid (PubChem CID 44534024) has the molecular formula C33H52N4O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid.

Molecular Properties

Compound Name4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid
PubChem CID44534024
Molecular FormulaC33H52N4O6
Molecular Weight600.80 g/mol
Exact Mass600.39
IUPAC Name4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCCCNC(N)=O)cc23)[C@@H](CC)C1.O=C(O)C(=O)O
InChIInChI=1S/C31H50N4O2.C2H2O4/c1-3-5-6-7-9-20-35-21-17-26(25(4-2)24-35)12-11-13-27-16-19-33-30-15-14-28(23-29(27)30)37-22-10-8-18-34-31(32)36;3-1(4)2(5)6/h14-16,19,23,25-26H,3-13,17-18,20-22,24H2,1-2H3,(H3,32,34,36);(H,3,4)(H,5,6)/t25-,26?;/m0./s1
InChIKeyMBFXKFWWDPDTNP-XZTCEYQHSA-N
XLogP5.86
TPSA155.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid?
The IUPAC name of 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid (CID 44534024) is 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid.
What is the SMILES notation for 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid?
The canonical SMILES for 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid is CCCCCCCN1CCC(CCCc2ccnc3ccc(OCCCCNC(N)=O)cc23)[C@@H](CC)C1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid?
The InChIKey is MBFXKFWWDPDTNP-XZTCEYQHSA-N. The full InChI is InChI=1S/C31H50N4O2.C2H2O4/c1-3-5-6-7-9-20-35-21-17-26(25(4-2)24-35)12-11-13-27-16-19-33-30-15-14-28(23-29(27)30)37-22-10-8-18-34-31(32)36;3-1(4)2(5)6/h14-16,19,23,25-26H,3-13,17-18,20-22,24H2,1-2H3,(H3,32,34,36);(H,3,4)(H,5,6)/t25-,26?;/m0./s1.
What are the key properties of 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid?
4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid has a molecular weight of 600.80 g/mol, XLogP of 5.86, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxybutylurea;oxalic acid is sourced from PubChem (CID 44534024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).