7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol

C21H29N5O3 — CID 54071022

IUPAC7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESCC12CCC(O1)c1c2c(O)n(CCCCN2CCN(c3ncccn3)CC2)c1O
InChIInChI=1S/C21H29N5O3/c1-21-6-5-15(29-21)16-17(21)19(28)26(18(16)27)10-3-2-9-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h4,7-8,15,27-28H,2-3,5-6,9-14H2,1H3
InChIKeyMGLGZTCFIVOEEK-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.37
Rot. Bonds6

About 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol

7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 54071022) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID54071022
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESCC12CCC(O1)c1c2c(O)n(CCCCN2CCN(c3ncccn3)CC2)c1O
InChIInChI=1S/C21H29N5O3/c1-21-6-5-15(29-21)16-17(21)19(28)26(18(16)27)10-3-2-9-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h4,7-8,15,27-28H,2-3,5-6,9-14H2,1H3
InChIKeyMGLGZTCFIVOEEK-UHFFFAOYSA-N
XLogP2.37
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 54462148
CID 54462148
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54462149
5-Methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53731757
4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 53758333
2-[4-(4-Pyrazin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 53779373
[1-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] acetate
CID 53831009
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] acetate
CID 53831010
2-[2-Hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53879167
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53980221
2-[4-[4-(3-Chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 54038372
(7R)-4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54173334
4-[2-Hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54173335

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (CID 54071022) is 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is CC12CCC(O1)c1c2c(O)n(CCCCN2CCN(c3ncccn3)CC2)c1O.
What is the InChIKey of 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is MGLGZTCFIVOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-21-6-5-15(29-21)16-17(21)19(28)26(18(16)27)10-3-2-9-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h4,7-8,15,27-28H,2-3,5-6,9-14H2,1H3.
What are the key properties of 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol has a molecular weight of 399.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 54071022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).