6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline

C21H21N5O3 — CID 70473113

IUPAC6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline
SMILESCOc1ccc2nc(COC(CCc3nn[nH]n3)Oc3ccccc3)ccc2c1
InChIInChI=1S/C21H21N5O3/c1-27-18-9-10-19-15(13-18)7-8-16(22-19)14-28-21(12-11-20-23-25-26-24-20)29-17-5-3-2-4-6-17/h2-10,13,21H,11-12,14H2,1H3,(H,23,24,25,26)
InChIKeySMDPPJRDBZPSFV-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.31
Rot. Bonds9

About 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline

6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline (PubChem CID 70473113) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline.

Molecular Properties

Compound Name6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline
PubChem CID70473113
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline
SMILESCOc1ccc2nc(COC(CCc3nn[nH]n3)Oc3ccccc3)ccc2c1
InChIInChI=1S/C21H21N5O3/c1-27-18-9-10-19-15(13-18)7-8-16(22-19)14-28-21(12-11-20-23-25-26-24-20)29-17-5-3-2-4-6-17/h2-10,13,21H,11-12,14H2,1H3,(H,23,24,25,26)
InChIKeySMDPPJRDBZPSFV-UHFFFAOYSA-N
XLogP3.31
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750527
2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750546
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[3-[1-phenyl-5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14750528
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
(6-methoxyquinolin-2-yl)methanamine;dihydrochloride
CID 47002728
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
2-(3,3-diethoxypropyl)-7-methoxyquinoline
CID 90190351
6-methoxy-2-naphthalen-1-ylquinoline
CID 164679227
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
3-(6-methoxyquinolin-2-yl)-N,N-dimethylpropan-1-amine
CID 23204412

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline?
The IUPAC name of 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline (CID 70473113) is 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline.
What is the SMILES notation for 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline?
The canonical SMILES for 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline is COc1ccc2nc(COC(CCc3nn[nH]n3)Oc3ccccc3)ccc2c1.
What is the InChIKey of 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline?
The InChIKey is SMDPPJRDBZPSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-27-18-9-10-19-15(13-18)7-8-16(22-19)14-28-21(12-11-20-23-25-26-24-20)29-17-5-3-2-4-6-17/h2-10,13,21H,11-12,14H2,1H3,(H,23,24,25,26).
What are the key properties of 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline?
6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline has a molecular weight of 391.43 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[1-phenoxy-3-(2H-tetrazol-5-yl)propoxy]methyl]quinoline is sourced from PubChem (CID 70473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).