3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid

C23H23N5O3 — CID 19844731

IUPAC3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid
SMILESO=C(O)CC(CCc1nn[nH]n1)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H23N5O3/c29-23(30)14-17(8-11-22-25-27-28-26-22)12-16-4-3-6-20(13-16)31-15-19-10-9-18-5-1-2-7-21(18)24-19/h1-7,9-10,13,17H,8,11-12,14-15H2,(H,29,30)(H,25,26,27,28)
InChIKeyBTTRIBFHUXQDMI-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.59
Rot. Bonds10

About 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid

3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid (PubChem CID 19844731) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid
PubChem CID19844731
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid
SMILESO=C(O)CC(CCc1nn[nH]n1)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H23N5O3/c29-23(30)14-17(8-11-22-25-27-28-26-22)12-16-4-3-6-20(13-16)31-15-19-10-9-18-5-1-2-7-21(18)24-19/h1-7,9-10,13,17H,8,11-12,14-15H2,(H,29,30)(H,25,26,27,28)
InChIKeyBTTRIBFHUXQDMI-UHFFFAOYSA-N
XLogP3.59
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid?
The IUPAC name of 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid (CID 19844731) is 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid.
What is the SMILES notation for 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid?
The canonical SMILES for 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid is O=C(O)CC(CCc1nn[nH]n1)Cc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid?
The InChIKey is BTTRIBFHUXQDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(30)14-17(8-11-22-25-27-28-26-22)12-16-4-3-6-20(13-16)31-15-19-10-9-18-5-1-2-7-21(18)24-19/h1-7,9-10,13,17H,8,11-12,14-15H2,(H,29,30)(H,25,26,27,28).
What are the key properties of 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid?
3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-yl)pentanoic acid is sourced from PubChem (CID 19844731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).