(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid

C28H37N3O3 — CID 70175142

IUPAC(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCCc4ccn(C)c4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H37N3O3/c1-30-16-12-21(19-30)6-3-4-15-31-17-13-23(26(20-31)28(32)33)8-5-7-22-11-14-29-27-10-9-24(34-2)18-25(22)27/h9-12,14,16,18-19,23,26H,3-8,13,15,17,20H2,1-2H3,(H,32,33)/t23-,26+/m1/s1
InChIKeyGHHDBHWJTNEHCQ-BVAGGSTKSA-N
MW463.62 g/mol
LogP4.95
Rot. Bonds11

About (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid (PubChem CID 70175142) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
PubChem CID70175142
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCCCc4ccn(C)c4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H37N3O3/c1-30-16-12-21(19-30)6-3-4-15-31-17-13-23(26(20-31)28(32)33)8-5-7-22-11-14-29-27-10-9-24(34-2)18-25(22)27/h9-12,14,16,18-19,23,26H,3-8,13,15,17,20H2,1-2H3,(H,32,33)/t23-,26+/m1/s1
InChIKeyGHHDBHWJTNEHCQ-BVAGGSTKSA-N
XLogP4.95
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70174784
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 11387473
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 70173925
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177457
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
CID 22453935
3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637
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 (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid (CID 70175142) is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCCc4ccn(C)c4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid?
The InChIKey is GHHDBHWJTNEHCQ-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-30-16-12-21(19-30)6-3-4-15-31-17-13-23(26(20-31)28(32)33)8-5-7-22-11-14-29-27-10-9-24(34-2)18-25(22)27/h9-12,14,16,18-19,23,26H,3-8,13,15,17,20H2,1-2H3,(H,32,33)/t23-,26+/m1/s1.
What are the key properties of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid has a molecular weight of 463.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70175142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).