3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

C26H26N6O3 — CID 645429

IUPAC3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C26H26N6O3/c1-34-22-10-9-20-14-21(26(33)27-24(20)15-22)16-31(12-11-19-6-3-2-4-7-19)18-25-28-29-30-32(25)17-23-8-5-13-35-23/h2-10,13-15H,11-12,16-18H2,1H3,(H,27,33)
InChIKeyBFNUVXZMAKUHEK-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.41
Rot. Bonds10

About 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 645429) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID645429
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C26H26N6O3/c1-34-22-10-9-20-14-21(26(33)27-24(20)15-22)16-31(12-11-19-6-3-2-4-7-19)18-25-28-29-30-32(25)17-23-8-5-13-35-23/h2-10,13-15H,11-12,16-18H2,1H3,(H,27,33)
InChIKeyBFNUVXZMAKUHEK-UHFFFAOYSA-N
XLogP3.41
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 645429) is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is BFNUVXZMAKUHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-34-22-10-9-20-14-21(26(33)27-24(20)15-22)16-31(12-11-19-6-3-2-4-7-19)18-25-28-29-30-32(25)17-23-8-5-13-35-23/h2-10,13-15H,11-12,16-18H2,1H3,(H,27,33).
What are the key properties of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 470.53 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 645429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).