2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride

C19H37Cl3N4O3 — CID 139782779

IUPAC2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)CN1CCC(CCC(=O)N2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C19H34N4O3.3ClH/c24-18(2-1-16-5-9-21(10-6-16)15-19(25)26)23-13-11-22(12-14-23)17-3-7-20-8-4-17;;;/h16-17,20H,1-15H2,(H,25,26);3*1H
InChIKeyGCLHTOXUCSTIFA-UHFFFAOYSA-N
MW475.89 g/mol
LogP1.72
Rot. Bonds6

About 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride

2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride (PubChem CID 139782779) has the molecular formula C19H37Cl3N4O3 and a molecular weight of 475.89 g/mol. Its IUPAC name is 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride
PubChem CID139782779
Molecular FormulaC19H37Cl3N4O3
Molecular Weight475.89 g/mol
Exact Mass474.19
IUPAC Name2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)CN1CCC(CCC(=O)N2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C19H34N4O3.3ClH/c24-18(2-1-16-5-9-21(10-6-16)15-19(25)26)23-13-11-22(12-14-23)17-3-7-20-8-4-17;;;/h16-17,20H,1-15H2,(H,25,26);3*1H
InChIKeyGCLHTOXUCSTIFA-UHFFFAOYSA-N
XLogP1.72
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride with MolForge

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Related Compounds

2-piperazin-1-yl-1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 170084161
2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]acetic acid
CID 139720169
1-(4-benzylpiperidin-1-yl)-3-(1-piperidin-4-ylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 154899916
3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]cyclohexyl]propanoic acid;dihydrochloride
CID 67762666
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
1-(4-benzylpiperazin-1-yl)-3-(1-piperidin-4-ylpiperidin-3-yl)propan-1-one;dihydrochloride
CID 154899721
1-[4-(2-methylpropyl)piperazin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62210402
3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride
CID 67762474
4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 4742011
3-piperidin-4-yl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 62212540
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride?
The IUPAC name of 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride (CID 139782779) is 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride?
The canonical SMILES for 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)CN1CCC(CCC(=O)N2CCN(C3CCNCC3)CC2)CC1.
What is the InChIKey of 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride?
The InChIKey is GCLHTOXUCSTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.3ClH/c24-18(2-1-16-5-9-21(10-6-16)15-19(25)26)23-13-11-22(12-14-23)17-3-7-20-8-4-17;;;/h16-17,20H,1-15H2,(H,25,26);3*1H.
What are the key properties of 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride?
2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride has a molecular weight of 475.89 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 139782779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).