oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate

C37H54N8O12 — CID 129318583

IUPACoxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate
SMILESO=C(CC1(CC(=O)OCCCCN2CCN(c3ncccn3)CC2)CCCC1)OCCCCN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C33H50N8O4.2C2H2O4/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32;2*3-1(4)2(5)6/h7-8,11-14H,1-6,9-10,15-28H2;2*(H,3,4)(H,5,6)
InChIKeyFPXQWUMNVVBFEO-UHFFFAOYSA-N
MW802.88 g/mol
LogP1.51
Rot. Bonds16

About oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate

oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate (PubChem CID 129318583) has the molecular formula C37H54N8O12 and a molecular weight of 802.88 g/mol. Its IUPAC name is oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate.

Molecular Properties

Compound Nameoxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate
PubChem CID129318583
Molecular FormulaC37H54N8O12
Molecular Weight802.88 g/mol
Exact Mass802.39
IUPAC Nameoxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate
SMILESO=C(CC1(CC(=O)OCCCCN2CCN(c3ncccn3)CC2)CCCC1)OCCCCN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C33H50N8O4.2C2H2O4/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32;2*3-1(4)2(5)6/h7-8,11-14H,1-6,9-10,15-28H2;2*(H,3,4)(H,5,6)
InChIKeyFPXQWUMNVVBFEO-UHFFFAOYSA-N
XLogP1.51
TPSA266.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate;dihydrochloride
CID 175673873
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65496738
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopentyl]methanamine
CID 62262303
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
CID 118387916
2,3-dimethyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]pyrazine
CID 139654545
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
2-(1-hydroxycyclohexyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 111331567
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193

Frequently Asked Questions

What is the IUPAC name of oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate?
The IUPAC name of oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate (CID 129318583) is oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate.
What is the SMILES notation for oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate?
The canonical SMILES for oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate is O=C(CC1(CC(=O)OCCCCN2CCN(c3ncccn3)CC2)CCCC1)OCCCCN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate?
The InChIKey is FPXQWUMNVVBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N8O4.2C2H2O4/c42-29(44-25-5-3-15-38-17-21-40(22-18-38)31-34-11-7-12-35-31)27-33(9-1-2-10-33)28-30(43)45-26-6-4-16-39-19-23-41(24-20-39)32-36-13-8-14-37-32;2*3-1(4)2(5)6/h7-8,11-14H,1-6,9-10,15-28H2;2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate?
oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate has a molecular weight of 802.88 g/mol, XLogP of 1.51, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl 2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]ethyl]cyclopentyl]acetate is sourced from PubChem (CID 129318583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).