3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid

C21H29N3O2 — CID 72855723

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc2ncccc2c1CN1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H29N3O2/c1-15-6-8-19-17(5-4-11-22-19)18(15)14-24-12-10-20(23(2)3)16(13-24)7-9-21(25)26/h4-6,8,11,16,20H,7,9-10,12-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyBNGUPRLZFRDWBJ-UZLBHIALSA-N
MW355.48 g/mol
LogP3.16
Rot. Bonds6

About 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 72855723) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid
PubChem CID72855723
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc2ncccc2c1CN1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1
InChIInChI=1S/C21H29N3O2/c1-15-6-8-19-17(5-4-11-22-19)18(15)14-24-12-10-20(23(2)3)16(13-24)7-9-21(25)26/h4-6,8,11,16,20H,7,9-10,12-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyBNGUPRLZFRDWBJ-UZLBHIALSA-N
XLogP3.16
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid (CID 72855723) is 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid is Cc1ccc2ncccc2c1CN1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is BNGUPRLZFRDWBJ-UZLBHIALSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-6-8-19-17(5-4-11-22-19)18(15)14-24-12-10-20(23(2)3)16(13-24)7-9-21(25)26/h4-6,8,11,16,20H,7,9-10,12-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 355.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72855723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).