3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid

C23H32N4O2 — CID 72880839

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid
SMILESCc1cc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)nc2ccccc12
InChIInChI=1S/C23H32N4O2/c1-17-15-22(24-20-6-4-3-5-19(17)20)27-10-9-21(18(16-27)7-8-23(28)29)26-13-11-25(2)12-14-26/h3-6,15,18,21H,7-14,16H2,1-2H3,(H,28,29)/t18-,21+/m1/s1
InChIKeyXGJZKNQFSPNNAC-NQIIRXRSSA-N
MW396.54 g/mol
LogP2.85
Rot. Bonds5

About 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid (PubChem CID 72880839) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid
PubChem CID72880839
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid
SMILESCc1cc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)nc2ccccc12
InChIInChI=1S/C23H32N4O2/c1-17-15-22(24-20-6-4-3-5-19(17)20)27-10-9-21(18(16-27)7-8-23(28)29)26-13-11-25(2)12-14-26/h3-6,15,18,21H,7-14,16H2,1-2H3,(H,28,29)/t18-,21+/m1/s1
InChIKeyXGJZKNQFSPNNAC-NQIIRXRSSA-N
XLogP2.85
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid (CID 72880839) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid is Cc1cc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)nc2ccccc12.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid?
The InChIKey is XGJZKNQFSPNNAC-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-15-22(24-20-6-4-3-5-19(17)20)27-10-9-21(18(16-27)7-8-23(28)29)26-13-11-25(2)12-14-26/h3-6,15,18,21H,7-14,16H2,1-2H3,(H,28,29)/t18-,21+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid has a molecular weight of 396.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72880839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).