3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid

C30H36N2O3 — CID 70176955

IUPAC3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid
SMILESC=C(Cc1ccccc1)N1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CCC(=O)O)C1
InChIInChI=1S/C30H36N2O3/c1-22(19-23-7-4-3-5-8-23)32-18-16-24(26(21-32)11-14-30(33)34)9-6-10-25-15-17-31-29-13-12-27(35-2)20-28(25)29/h3-5,7-8,12-13,15,17,20,24,26H,1,6,9-11,14,16,18-19,21H2,2H3,(H,33,34)/t24-,26+/m1/s1
InChIKeyBXYGVKZHFGTOOG-RSXGOPAZSA-N
MW472.63 g/mol
LogP6.13
Rot. Bonds11

About 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid

3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid (PubChem CID 70176955) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid
PubChem CID70176955
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid
SMILESC=C(Cc1ccccc1)N1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CCC(=O)O)C1
InChIInChI=1S/C30H36N2O3/c1-22(19-23-7-4-3-5-8-23)32-18-16-24(26(21-32)11-14-30(33)34)9-6-10-25-15-17-31-29-13-12-27(35-2)20-28(25)29/h3-5,7-8,12-13,15,17,20,24,26H,1,6,9-11,14,16,18-19,21H2,2H3,(H,33,34)/t24-,26+/m1/s1
InChIKeyBXYGVKZHFGTOOG-RSXGOPAZSA-N
XLogP6.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172740
3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453481
3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172758
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
CID 22453935
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453246
3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175773
3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70176234
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455567
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]propanoic acid
CID 22454023

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid (CID 70176955) is 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid is C=C(Cc1ccccc1)N1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid?
The InChIKey is BXYGVKZHFGTOOG-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-22(19-23-7-4-3-5-8-23)32-18-16-24(26(21-32)11-14-30(33)34)9-6-10-25-15-17-31-29-13-12-27(35-2)20-28(25)29/h3-5,7-8,12-13,15,17,20,24,26H,1,6,9-11,14,16,18-19,21H2,2H3,(H,33,34)/t24-,26+/m1/s1.
What are the key properties of 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid has a molecular weight of 472.63 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-1-en-2-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).