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

C20H26ClN5O3 — CID 54038372

IUPAC2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3nccnc3Cl)CC1)C1CCC2O1
InChIInChI=1S/C20H26ClN5O3/c21-17-18(23-6-5-22-17)25-11-9-24(10-12-25)7-1-2-8-26-19(27)15-13-3-4-14(29-13)16(15)20(26)28/h5-6,13-14,27-28H,1-4,7-12H2
InChIKeyLKOSJBVEDPAKRV-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.85
Rot. Bonds6

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

2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 54038372) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
PubChem CID54038372
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3nccnc3Cl)CC1)C1CCC2O1
InChIInChI=1S/C20H26ClN5O3/c21-17-18(23-6-5-22-17)25-11-9-24(10-12-25)7-1-2-8-26-19(27)15-13-3-4-14(29-13)16(15)20(26)28/h5-6,13-14,27-28H,1-4,7-12H2
InChIKeyLKOSJBVEDPAKRV-UHFFFAOYSA-N
XLogP2.85
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.85
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-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (CID 54038372) is 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCN1CCN(c3nccnc3Cl)CC1)C1CCC2O1.
What is the InChIKey of 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is LKOSJBVEDPAKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c21-17-18(23-6-5-22-17)25-11-9-24(10-12-25)7-1-2-8-26-19(27)15-13-3-4-14(29-13)16(15)20(26)28/h5-6,13-14,27-28H,1-4,7-12H2.
What are the key properties of 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 419.91 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 54038372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).