4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine

C31H28N8O3 — CID 141037963

IUPAC4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine
SMILESc1ccc2c(N3CCNC(c4ccon4)(c4nccc5ccccc45)C3(c3ncco3)N3CCOCC3)nncc2c1
InChIInChI=1S/C31H28N8O3/c1-3-7-24-22(5-1)9-11-32-27(24)30(26-10-17-42-37-26)31(29-33-13-18-41-29,38-15-19-40-20-16-38)39(14-12-34-30)28-25-8-4-2-6-23(25)21-35-36-28/h1-11,13,17-18,21,34H,12,14-16,19-20H2
InChIKeyBCLWPPFRNRYNEB-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.69
Rot. Bonds5

About 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine

4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine (PubChem CID 141037963) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine
PubChem CID141037963
Molecular FormulaC31H28N8O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine
SMILESc1ccc2c(N3CCNC(c4ccon4)(c4nccc5ccccc45)C3(c3ncco3)N3CCOCC3)nncc2c1
InChIInChI=1S/C31H28N8O3/c1-3-7-24-22(5-1)9-11-32-27(24)30(26-10-17-42-37-26)31(29-33-13-18-41-29,38-15-19-40-20-16-38)39(14-12-34-30)28-25-8-4-2-6-23(25)21-35-36-28/h1-11,13,17-18,21,34H,12,14-16,19-20H2
InChIKeyBCLWPPFRNRYNEB-UHFFFAOYSA-N
XLogP3.69
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine with MolForge

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Related Compounds

2-[3-(1,2-oxazol-3-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-4-pyridin-2-yl-6-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-7H-1,8-naphthyridin-2-yl]-1,3-oxazole
CID 141195754

Frequently Asked Questions

What is the IUPAC name of 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine?
The IUPAC name of 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine (CID 141037963) is 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine.
What is the SMILES notation for 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine?
The canonical SMILES for 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine is c1ccc2c(N3CCNC(c4ccon4)(c4nccc5ccccc45)C3(c3ncco3)N3CCOCC3)nncc2c1.
What is the InChIKey of 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine?
The InChIKey is BCLWPPFRNRYNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-3-7-24-22(5-1)9-11-32-27(24)30(26-10-17-42-37-26)31(29-33-13-18-41-29,38-15-19-40-20-16-38)39(14-12-34-30)28-25-8-4-2-6-23(25)21-35-36-28/h1-11,13,17-18,21,34H,12,14-16,19-20H2.
What are the key properties of 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine?
4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine has a molecular weight of 560.62 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-phthalazin-1-ylpiperazin-2-yl]morpholine is sourced from PubChem (CID 141037963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).