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

C20H27N5O3 — CID 54443624

IUPAC2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)C1CCC2O1
InChIInChI=1S/C20H27N5O3/c26-18-16-14-4-5-15(28-14)17(16)19(27)25(18)9-2-1-8-23-10-12-24(13-11-23)20-21-6-3-7-22-20/h3,6-7,14-15,26-27H,1-2,4-5,8-13H2
InChIKeyWPXDJZYGPXWWEK-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.20
Rot. Bonds6

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

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 54443624) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
PubChem CID54443624
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)C1CCC2O1
InChIInChI=1S/C20H27N5O3/c26-18-16-14-4-5-15(28-14)17(16)19(27)25(18)9-2-1-8-23-10-12-24(13-11-23)20-21-6-3-7-22-20/h3,6-7,14-15,26-27H,1-2,4-5,8-13H2
InChIKeyWPXDJZYGPXWWEK-UHFFFAOYSA-N
XLogP2.20
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (CID 54443624) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)C1CCC2O1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is WPXDJZYGPXWWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c26-18-16-14-4-5-15(28-14)17(16)19(27)25(18)9-2-1-8-23-10-12-24(13-11-23)20-21-6-3-7-22-20/h3,6-7,14-15,26-27H,1-2,4-5,8-13H2.
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 385.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 54443624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).