[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate

C31H44N6O4 — CID 54061833

IUPAC[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate
SMILESCOC(=O)CCCCCCN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)c2OC(=O)c2ccccc2)CC1
InChIInChI=1S/C31H44N6O4/c1-40-26(38)15-7-2-3-8-16-34-21-23-36(24-22-34)29-27(41-30(39)25-13-5-4-6-14-25)28(35-17-9-10-18-35)32-31(33-29)37-19-11-12-20-37/h4-6,13-14H,2-3,7-12,15-24H2,1H3
InChIKeyMAGMMDIBTVPMCB-UHFFFAOYSA-N
MW564.73 g/mol
LogP4.14
Rot. Bonds12

About [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate

[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate (PubChem CID 54061833) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate.

Molecular Properties

Compound Name[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate
PubChem CID54061833
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Name[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate
SMILESCOC(=O)CCCCCCN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)c2OC(=O)c2ccccc2)CC1
InChIInChI=1S/C31H44N6O4/c1-40-26(38)15-7-2-3-8-16-34-21-23-36(24-22-34)29-27(41-30(39)25-13-5-4-6-14-25)28(35-17-9-10-18-35)32-31(33-29)37-19-11-12-20-37/h4-6,13-14H,2-3,7-12,15-24H2,1H3
InChIKeyMAGMMDIBTVPMCB-UHFFFAOYSA-N
XLogP4.14
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate with MolForge

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Related Compounds

methyl 4-[4-(3-amino-2-pyridinyl)piperazin-1-yl]butanoate
CID 43462177
(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate
CID 67922259
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
methyl 4-(azocan-1-yl)butanoate
CID 43377737
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 11955425
6-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)piperazin-1-yl]hexan-1-ol
CID 70352248
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
CID 142992823
methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
CID 110715617

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?
The IUPAC name of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate (CID 54061833) is [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate.
What is the SMILES notation for [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?
The canonical SMILES for [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate is COC(=O)CCCCCCN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)c2OC(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?
The InChIKey is MAGMMDIBTVPMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-40-26(38)15-7-2-3-8-16-34-21-23-36(24-22-34)29-27(41-30(39)25-13-5-4-6-14-25)28(35-17-9-10-18-35)32-31(33-29)37-19-11-12-20-37/h4-6,13-14H,2-3,7-12,15-24H2,1H3.
What are the key properties of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?
[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate has a molecular weight of 564.73 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate is sourced from PubChem (CID 54061833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).