1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline

C20H19N5O2 — CID 20597834

IUPAC1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
SMILESc1cc(OCCCc2nn[nH]n2)cc(OCc2nccc3ccccc23)c1
InChIInChI=1S/C20H19N5O2/c1-2-8-18-15(5-1)10-11-21-19(18)14-27-17-7-3-6-16(13-17)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25)
InChIKeyGWUQBMNTDBJYRB-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.34
Rot. Bonds8

About 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline

1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline (PubChem CID 20597834) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline.

Molecular Properties

Compound Name1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
PubChem CID20597834
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
SMILESc1cc(OCCCc2nn[nH]n2)cc(OCc2nccc3ccccc23)c1
InChIInChI=1S/C20H19N5O2/c1-2-8-18-15(5-1)10-11-21-19(18)14-27-17-7-3-6-16(13-17)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25)
InChIKeyGWUQBMNTDBJYRB-UHFFFAOYSA-N
XLogP3.34
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
The IUPAC name of 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline (CID 20597834) is 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline.
What is the SMILES notation for 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
The canonical SMILES for 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline is c1cc(OCCCc2nn[nH]n2)cc(OCc2nccc3ccccc23)c1.
What is the InChIKey of 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
The InChIKey is GWUQBMNTDBJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-2-8-18-15(5-1)10-11-21-19(18)14-27-17-7-3-6-16(13-17)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25).
What are the key properties of 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline?
1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline has a molecular weight of 361.41 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline is sourced from PubChem (CID 20597834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).