(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid

C27H33FN4O3 — CID 70176026

IUPAC(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4cncnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H33FN4O3/c1-35-21-6-8-26-23(14-21)22(9-11-31-26)25(28)7-5-20-10-13-32(17-24(20)27(33)34)12-3-2-4-19-15-29-18-30-16-19/h6,8-9,11,14-16,18,20,24-25H,2-5,7,10,12-13,17H2,1H3,(H,33,34)/t20-,24+,25+/m1/s1
InChIKeySSOCNWKDCUUNHL-YNJKOYDBSA-N
MW480.58 g/mol
LogP4.87
Rot. Bonds11

About (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid (PubChem CID 70176026) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
PubChem CID70176026
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4cncnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H33FN4O3/c1-35-21-6-8-26-23(14-21)22(9-11-31-26)25(28)7-5-20-10-13-32(17-24(20)27(33)34)12-3-2-4-19-15-29-18-30-16-19/h6,8-9,11,14-16,18,20,24-25H,2-5,7,10,12-13,17H2,1H3,(H,33,34)/t20-,24+,25+/m1/s1
InChIKeySSOCNWKDCUUNHL-YNJKOYDBSA-N
XLogP4.87
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 21347142
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 70176701
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
CID 70173460
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 70174053
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid
CID 70174281
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177582
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21346979
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70174414
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-4-ylbutyl)piperidine-3-carboxylic acid
CID 70175461
4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid
CID 22454206
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346715

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid (CID 70176026) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4cncnc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid?
The InChIKey is SSOCNWKDCUUNHL-YNJKOYDBSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-35-21-6-8-26-23(14-21)22(9-11-31-26)25(28)7-5-20-10-13-32(17-24(20)27(33)34)12-3-2-4-19-15-29-18-30-16-19/h6,8-9,11,14-16,18,20,24-25H,2-5,7,10,12-13,17H2,1H3,(H,33,34)/t20-,24+,25+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid has a molecular weight of 480.58 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70176026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).