methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate

C54H46N10O6 — CID 158085912

IUPACmethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1ccc(OCc2ccc3ccccc3n2)cc1.COC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C27H23N5O3/c1-34-27(33)24-15-19(16-26-29-31-32-30-26)9-10-21(24)13-18-5-4-7-23(14-18)35-17-22-12-11-20-6-2-3-8-25(20)28-22;1-34-27(33)24-15-19(16-26-29-31-32-30-26)6-9-21(24)14-18-7-12-23(13-8-18)35-17-22-11-10-20-4-2-3-5-25(20)28-22/h2-12,14-15H,13,16-17H2,1H3,(H,29,30,31,32);2-13,15H,14,16-17H2,1H3,(H,29,30,31,32)
InChIKeyFNMXXPFAMILZBF-UHFFFAOYSA-N
MW931.03 g/mol
LogP8.59
Rot. Bonds16

About methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate

methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate (PubChem CID 158085912) has the molecular formula C54H46N10O6 and a molecular weight of 931.03 g/mol. Its IUPAC name is methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
PubChem CID158085912
Molecular FormulaC54H46N10O6
Molecular Weight931.03 g/mol
Exact Mass930.36
IUPAC Namemethyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1ccc(OCc2ccc3ccccc3n2)cc1.COC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C27H23N5O3/c1-34-27(33)24-15-19(16-26-29-31-32-30-26)9-10-21(24)13-18-5-4-7-23(14-18)35-17-22-12-11-20-6-2-3-8-25(20)28-22;1-34-27(33)24-15-19(16-26-29-31-32-30-26)6-9-21(24)14-18-7-12-23(13-8-18)35-17-22-11-10-20-4-2-3-5-25(20)28-22/h2-12,14-15H,13,16-17H2,1H3,(H,29,30,31,32);2-13,15H,14,16-17H2,1H3,(H,29,30,31,32)
InChIKeyFNMXXPFAMILZBF-UHFFFAOYSA-N
XLogP8.59
TPSA205.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.03
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate with MolForge

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Related Compounds

5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10344188
7-{2-[3-(Quinolin-2-ylmethoxy)-phenyl]-ethyl}-2-(1H-tetrazol-5-yl)-chroman-4-one
CID 15675873
4-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-3-(1H-tetrazol-5-ylmethoxy)-benzoic acid methyl ester
CID 9827188
methyl 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-6-carboxylate
CID 9983514
N-(4-(5H-tetrazol-5-yl)phenethyl)-7-(quinolin-2-ylmethoxy)-2-naphthamide
CID 10074704
2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-N-[4-(1H-tetrazol-5-yl)-benzyl]-acetamide
CID 10481103
7-{(E)-2-[3-(Quinolin-2-ylmethoxy)-phenyl]-vinyl}-2-(1H-tetrazol-5-yl)-chromen-4-one
CID 14842364
7-(Quinolin-2-ylmethoxy)-naphthalene-2-carboxylic acid {3-[4-(1H-tetrazol-5-yl)-phenyl]-propyl}-amide
CID 23224640
7-(Quinolin-2-ylmethoxy)-naphthalene-2-carboxylic acid 4-(1H-tetrazol-5-yl)-benzylamide
CID 23224651
6-(Quinolin-2-ylmethoxy)-naphthalene-2-carboxylic acid 4-(1H-tetrazol-5-yl)-benzylamide
CID 23224681
2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-N-[3-(1H-tetrazol-5-yl)-benzyl]-propionamide
CID 44352119
N-(4-(1H-tetrazol-5-yl)benzyl)-2-(6-(quinolin-2-ylmethoxy)naphthalen-2-yl)propanamide
CID 44352154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The IUPAC name of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate (CID 158085912) is methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The canonical SMILES for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate is COC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1ccc(OCc2ccc3ccccc3n2)cc1.COC(=O)c1cc(Cc2nn[nH]n2)ccc1Cc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
The InChIKey is FNMXXPFAMILZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23N5O3/c1-34-27(33)24-15-19(16-26-29-31-32-30-26)9-10-21(24)13-18-5-4-7-23(14-18)35-17-22-12-11-20-6-2-3-8-25(20)28-22;1-34-27(33)24-15-19(16-26-29-31-32-30-26)6-9-21(24)14-18-7-12-23(13-8-18)35-17-22-11-10-20-4-2-3-5-25(20)28-22/h2-12,14-15H,13,16-17H2,1H3,(H,29,30,31,32);2-13,15H,14,16-17H2,1H3,(H,29,30,31,32).
What are the key properties of methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate?
methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate has a molecular weight of 931.03 g/mol, XLogP of 8.59, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate;methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate is sourced from PubChem (CID 158085912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).