2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline

C22H22N3O3P — CID 143733331

IUPAC2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
SMILESO=PN1CCc2cc(OCCCc3ccc(Oc4cnccn4)cc3)ccc2C1
InChIInChI=1S/C22H22N3O3P/c26-29-25-12-9-18-14-21(8-5-19(18)16-25)27-13-1-2-17-3-6-20(7-4-17)28-22-15-23-10-11-24-22/h3-8,10-11,14-15H,1-2,9,12-13,16H2
InChIKeyIELANGIQMPLSFB-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.85
Rot. Bonds8

About 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline

2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 143733331) has the molecular formula C22H22N3O3P and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
PubChem CID143733331
Molecular FormulaC22H22N3O3P
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
SMILESO=PN1CCc2cc(OCCCc3ccc(Oc4cnccn4)cc3)ccc2C1
InChIInChI=1S/C22H22N3O3P/c26-29-25-12-9-18-14-21(8-5-19(18)16-25)27-13-1-2-17-3-6-20(7-4-17)28-22-15-23-10-11-24-22/h3-8,10-11,14-15H,1-2,9,12-13,16H2
InChIKeyIELANGIQMPLSFB-UHFFFAOYSA-N
XLogP4.85
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
CID 68540639
6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158954
2-(4-pyrazin-2-yloxyphenoxy)pyrazine
CID 101444877
6-propoxy-2-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 133394692
2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
CID 59158912
4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
CID 59158792
6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158959
6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 59158831
6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158848
N-[(4-pyrazin-2-yloxyphenyl)methyl]pyrimidin-2-amine
CID 86804405
2-(6-methylpyridazin-3-yl)-N-[(4-pyrazin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 166191676
6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate
CID 159364183

Frequently Asked Questions

What is the IUPAC name of 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline (CID 143733331) is 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline is O=PN1CCc2cc(OCCCc3ccc(Oc4cnccn4)cc3)ccc2C1.
What is the InChIKey of 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
The InChIKey is IELANGIQMPLSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O3P/c26-29-25-12-9-18-14-21(8-5-19(18)16-25)27-13-1-2-17-3-6-20(7-4-17)28-22-15-23-10-11-24-22/h3-8,10-11,14-15H,1-2,9,12-13,16H2.
What are the key properties of 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline?
2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline has a molecular weight of 407.41 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphoroso-6-[3-(4-pyrazin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143733331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).