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

C22H30N4O2 — CID 72843786

IUPAC3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3nccc4ccccc34)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C22H30N4O2/c1-24-12-14-25(15-13-24)20-9-11-26(16-18(20)6-7-21(27)28)22-19-5-3-2-4-17(19)8-10-23-22/h2-5,8,10,18,20H,6-7,9,11-16H2,1H3,(H,27,28)/t18-,20+/m1/s1
InChIKeyGSUZGAUZPQQQFG-QUCCMNQESA-N
MW382.51 g/mol
LogP2.54
Rot. Bonds5

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

3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72843786) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72843786
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3nccc4ccccc34)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C22H30N4O2/c1-24-12-14-25(15-13-24)20-9-11-26(16-18(20)6-7-21(27)28)22-19-5-3-2-4-17(19)8-10-23-22/h2-5,8,10,18,20H,6-7,9,11-16H2,1H3,(H,27,28)/t18-,20+/m1/s1
InChIKeyGSUZGAUZPQQQFG-QUCCMNQESA-N
XLogP2.54
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72843786) is 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(c3nccc4ccccc34)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is GSUZGAUZPQQQFG-QUCCMNQESA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-12-14-25(15-13-24)20-9-11-26(16-18(20)6-7-21(27)28)22-19-5-3-2-4-17(19)8-10-23-22/h2-5,8,10,18,20H,6-7,9,11-16H2,1H3,(H,27,28)/t18-,20+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 382.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72843786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).