(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride

About (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride

(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 70174523) has the molecular formula C28H31Cl2FN2O4 and a molecular weight of 549.47 g/mol. Its IUPAC name is (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name	(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
PubChem CID	70174523
Molecular Formula	C28H31Cl2FN2O4
Molecular Weight	549.47 g/mol
Exact Mass	548.16
IUPAC Name	(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
SMILES	COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4cccc(F)c4)C[C@@H]3C(=O)O)c2c1.Cl.Cl
InChI	InChI=1S/C28H29FN2O4.2ClH/c1-35-22-8-9-26-24(17-22)23(11-13-30-26)27(32)10-7-20-12-15-31(18-25(20)28(33)34)14-3-5-19-4-2-6-21(29)16-19;;/h2,4,6,8-9,11,13,16-17,20,25,27,32H,7,10,12,14-15,18H2,1H3,(H,33,34);2*1H/t20-,25+,27-;;/m1../s1
InChIKey	FCCRMTUZGQMSQH-IDDUXTOOSA-N
XLogP	5.11
TPSA	82.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

The IUPAC name of (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride (CID 70174523) is (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4cccc(F)c4)C[C@@H]3C(=O)O)c2c1.Cl.Cl.

What is the InChIKey of (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

The InChIKey is FCCRMTUZGQMSQH-IDDUXTOOSA-N. The full InChI is InChI=1S/C28H29FN2O4.2ClH/c1-35-22-8-9-26-24(17-22)23(11-13-30-26)27(32)10-7-20-12-15-31(18-25(20)28(33)34)14-3-5-19-4-2-6-21(29)16-19;;/h2,4,6,8-9,11,13,16-17,20,25,27,32H,7,10,12,14-15,18H2,1H3,(H,33,34);2*1H/t20-,25+,27-;;/m1../s1.

What are the key properties of (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride?

(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 549.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70174523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).