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

C19H30N4O2 — CID 86284025

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCc1cccnc1N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C19H30N4O2/c1-15-4-3-8-20-19(15)23-9-7-17(16(14-23)5-6-18(24)25)22-12-10-21(2)11-13-22/h3-4,8,16-17H,5-7,9-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyBWCIHESVLYDLBC-SJORKVTESA-N
MW346.47 g/mol
LogP1.70
Rot. Bonds5

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

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid (PubChem CID 86284025) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid
PubChem CID86284025
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid
SMILESCc1cccnc1N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C19H30N4O2/c1-15-4-3-8-20-19(15)23-9-7-17(16(14-23)5-6-18(24)25)22-12-10-21(2)11-13-22/h3-4,8,16-17H,5-7,9-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyBWCIHESVLYDLBC-SJORKVTESA-N
XLogP1.70
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.70
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-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid (CID 86284025) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid is Cc1cccnc1N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid?
The InChIKey is BWCIHESVLYDLBC-SJORKVTESA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-4-3-8-20-19(15)23-9-7-17(16(14-23)5-6-18(24)25)22-12-10-21(2)11-13-22/h3-4,8,16-17H,5-7,9-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid has a molecular weight of 346.47 g/mol, XLogP of 1.70, 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-(3-methyl-2-pyridinyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 86284025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).