(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid

C27H28FN3O3 — CID 70172746

IUPAC(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cccnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H28FN3O3/c1-34-21-7-9-26-23(16-21)22(10-13-30-26)25(28)8-6-20-11-15-31(18-24(20)27(32)33)14-3-5-19-4-2-12-29-17-19/h2,4,7,9-10,12-13,16-17,20,24-25H,6,8,11,14-15,18H2,1H3,(H,32,33)/t20-,24+,25?/m1/s1
InChIKeyVBTCVICILSMKJC-NNTPGIFBSA-N
MW461.54 g/mol
LogP4.50
Rot. Bonds7

About (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid (PubChem CID 70172746) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid
PubChem CID70172746
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cccnc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H28FN3O3/c1-34-21-7-9-26-23(16-21)22(10-13-30-26)25(28)8-6-20-11-15-31(18-24(20)27(32)33)14-3-5-19-4-2-12-29-17-19/h2,4,7,9-10,12-13,16-17,20,24-25H,6,8,11,14-15,18H2,1H3,(H,32,33)/t20-,24+,25?/m1/s1
InChIKeyVBTCVICILSMKJC-NNTPGIFBSA-N
XLogP4.50
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172421
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21346986
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 70175344
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346977
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70173949
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70174380
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70176098
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346809
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346804
(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172848
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347509
(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346768

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid (CID 70172746) is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cccnc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid?
The InChIKey is VBTCVICILSMKJC-NNTPGIFBSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-34-21-7-9-26-23(16-21)22(10-13-30-26)25(28)8-6-20-11-15-31(18-24(20)27(32)33)14-3-5-19-4-2-12-29-17-19/h2,4,7,9-10,12-13,16-17,20,24-25H,6,8,11,14-15,18H2,1H3,(H,32,33)/t20-,24+,25?/m1/s1.
What are the key properties of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70172746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).