2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline

C46H50N10O2 — CID 70411652

IUPAC2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
SMILESCC(CCCc1nn[nH]n1)c1cccc(OCc2ccc3ccccc3n2)c1.CCCC(CCCc1cccc(OCc2ccc3ccccc3n2)c1)c1nn[nH]n1
InChIInChI=1S/C24H27N5O.C22H23N5O/c1-2-7-20(24-26-28-29-27-24)11-5-8-18-9-6-12-22(16-18)30-17-21-15-14-19-10-3-4-13-23(19)25-21;1-16(6-4-11-22-24-26-27-25-22)18-8-5-9-20(14-18)28-15-19-13-12-17-7-2-3-10-21(17)23-19/h3-4,6,9-10,12-16,20H,2,5,7-8,11,17H2,1H3,(H,26,27,28,29);2-3,5,7-10,12-14,16H,4,6,11,15H2,1H3,(H,24,25,26,27)
InChIKeyCPLDBWAZUDLNBP-UHFFFAOYSA-N
MW774.97 g/mol
LogP9.69
Rot. Bonds18

About 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline

2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline (PubChem CID 70411652) has the molecular formula C46H50N10O2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
PubChem CID70411652
Molecular FormulaC46H50N10O2
Molecular Weight774.97 g/mol
Exact Mass774.41
IUPAC Name2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
SMILESCC(CCCc1nn[nH]n1)c1cccc(OCc2ccc3ccccc3n2)c1.CCCC(CCCc1cccc(OCc2ccc3ccccc3n2)c1)c1nn[nH]n1
InChIInChI=1S/C24H27N5O.C22H23N5O/c1-2-7-20(24-26-28-29-27-24)11-5-8-18-9-6-12-22(16-18)30-17-21-15-14-19-10-3-4-13-23(19)25-21;1-16(6-4-11-22-24-26-27-25-22)18-8-5-9-20(14-18)28-15-19-13-12-17-7-2-3-10-21(17)23-19/h3-4,6,9-10,12-16,20H,2,5,7-8,11,17H2,1H3,(H,26,27,28,29);2-3,5,7-10,12-14,16H,4,6,11,15H2,1H3,(H,24,25,26,27)
InChIKeyCPLDBWAZUDLNBP-UHFFFAOYSA-N
XLogP9.69
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline (CID 70411652) is 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline is CC(CCCc1nn[nH]n1)c1cccc(OCc2ccc3ccccc3n2)c1.CCCC(CCCc1cccc(OCc2ccc3ccccc3n2)c1)c1nn[nH]n1.
What is the InChIKey of 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline?
The InChIKey is CPLDBWAZUDLNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.C22H23N5O/c1-2-7-20(24-26-28-29-27-24)11-5-8-18-9-6-12-22(16-18)30-17-21-15-14-19-10-3-4-13-23(19)25-21;1-16(6-4-11-22-24-26-27-25-22)18-8-5-9-20(14-18)28-15-19-13-12-17-7-2-3-10-21(17)23-19/h3-4,6,9-10,12-16,20H,2,5,7-8,11,17H2,1H3,(H,26,27,28,29);2-3,5,7-10,12-14,16H,4,6,11,15H2,1H3,(H,24,25,26,27).
What are the key properties of 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline?
2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline has a molecular weight of 774.97 g/mol, XLogP of 9.69, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline;2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline is sourced from PubChem (CID 70411652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).