2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid

About 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 70176421) has the molecular formula C27H35FN4O3S and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
PubChem CID	70176421
Molecular Formula	C27H35FN4O3S
Molecular Weight	514.67 g/mol
Exact Mass	514.24
IUPAC Name	2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4cncn4C)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C27H35FN4O3S/c1-31-18-29-16-26(31)36-13-3-11-32-12-9-19(20(17-32)14-27(33)34)4-6-24(28)22-8-10-30-25-7-5-21(35-2)15-23(22)25/h5,7-8,10,15-16,18-20,24H,3-4,6,9,11-14,17H2,1-2H3,(H,33,34)/t19-,20+,24?/m1/s1
InChIKey	IKFWOLCRUSUTAQ-HVUWCZLESA-N
XLogP	5.36
TPSA	80.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (CID 70176421) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCSc4cncn4C)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

The InChIKey is IKFWOLCRUSUTAQ-HVUWCZLESA-N. The full InChI is InChI=1S/C27H35FN4O3S/c1-31-18-29-16-26(31)36-13-3-11-32-12-9-19(20(17-32)14-27(33)34)4-6-24(28)22-8-10-30-25-7-5-21(35-2)15-23(22)25/h5,7-8,10,15-16,18-20,24H,3-4,6,9,11-14,17H2,1-2H3,(H,33,34)/t19-,20+,24?/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 514.67 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70176421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).