oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine

C22H32N4O12 — CID 24842287

IUPACoxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCC3)CC2)nc1
InChIInChI=1S/C16H26N4.3C2H2O4/c1-2-7-17-16(6-1)20-14-12-19(13-15-20)11-5-10-18-8-3-4-9-18;3*3-1(4)2(5)6/h1-2,6-7H,3-5,8-15H2;3*(H,3,4)(H,5,6)
InChIKeySPRYFCUWTFCYLG-UHFFFAOYSA-N
MW544.51 g/mol
LogP-0.84
Rot. Bonds5

About oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine

oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine (PubChem CID 24842287) has the molecular formula C22H32N4O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine.

Molecular Properties

Compound Nameoxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine
PubChem CID24842287
Molecular FormulaC22H32N4O12
Molecular Weight544.51 g/mol
Exact Mass544.20
IUPAC Nameoxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCC3)CC2)nc1
InChIInChI=1S/C16H26N4.3C2H2O4/c1-2-7-17-16(6-1)20-14-12-19(13-15-20)11-5-10-18-8-3-4-9-18;3*3-1(4)2(5)6/h1-2,6-7H,3-5,8-15H2;3*(H,3,4)(H,5,6)
InChIKeySPRYFCUWTFCYLG-UHFFFAOYSA-N
XLogP-0.84
TPSA246.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-Piperazinepropionic acid, 4-(2-pyridinyl)-
CID 6485183
1-[(5-Methyl-2-thienyl)methyl]-4-(2-pyridinyl)piperazine oxalate
CID 2846096
1-Piperazinepropanoic acid, 4-(2-pyridinyl)-, methyl ester, hydrochloride (1:1)
CID 20833838
8-(Pyridin-2-yl)-8-aza-5-azoniaspiro[4.5]decane
CID 658424
Octylamine, N-(2-(diethylamino)ethyl)-N-(2-pyridyl)-, trioxalate
CID 3063947
2H-Imidazo(4,5-b)pyridin-2-one, 1,3-dihydro-1,3-bis(1-piperidinylmethyl)-, ethanedioate (1:1)
CID 3070169
1H-Azepine, hexahydro-1-(2-(4-(2-pyridinyl)-1-piperazinyl)ethyl)-, ethanedioate (1:3)
CID 24833981
1H-Azepine, hexahydro-1-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, ethanedioate (1:1)
CID 24833983
Morpholine, 2,6-dimethyl-4-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, ethanedioate (1:2)
CID 24840235
Piperazine, 1-(cyclobutylmethyl)-4-(2-pyridinyl)-, ethanedioate (2:3)
CID 24842051
Piperazine, 1-(cyclohexylmethyl)-4-(2-pyridinyl)-, ethanedioate (1:2)
CID 24842056
Piperazine, 1-(cyclopropylmethyl)-4-(2-pyridinyl)-, ethanedioate (1:1)
CID 24842057

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine?
The IUPAC name of oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine (CID 24842287) is oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine.
What is the SMILES notation for oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine?
The canonical SMILES for oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCC3)CC2)nc1.
What is the InChIKey of oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine?
The InChIKey is SPRYFCUWTFCYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.3C2H2O4/c1-2-7-17-16(6-1)20-14-12-19(13-15-20)11-5-10-18-8-3-4-9-18;3*3-1(4)2(5)6/h1-2,6-7H,3-5,8-15H2;3*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine?
oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine has a molecular weight of 544.51 g/mol, XLogP of -0.84, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-pyridin-2-yl-4-(3-pyrrolidin-1-ylpropyl)piperazine is sourced from PubChem (CID 24842287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).