3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C26H30N6O3 — CID 1171732

IUPAC3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C26H30N6O3/c1-2-34-22-10-11-24-20(14-22)13-21(26(33)27-24)16-31(15-19-7-4-3-5-8-19)18-25-28-29-30-32(25)17-23-9-6-12-35-23/h3-5,7-8,10-11,13-14,23H,2,6,9,12,15-18H2,1H3,(H,27,33)/t23-/m0/s1
InChIKeyJSNTXTJWTDVFBG-QHCPKHFHSA-N
MW474.57 g/mol
LogP3.29
Rot. Bonds10

About 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1171732) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID1171732
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C26H30N6O3/c1-2-34-22-10-11-24-20(14-22)13-21(26(33)27-24)16-31(15-19-7-4-3-5-8-19)18-25-28-29-30-32(25)17-23-9-6-12-35-23/h3-5,7-8,10-11,13-14,23H,2,6,9,12,15-18H2,1H3,(H,27,33)/t23-/m0/s1
InChIKeyJSNTXTJWTDVFBG-QHCPKHFHSA-N
XLogP3.29
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
6-ethoxy-3-[[2-hydroxyethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200346
6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 28643489
6-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171637
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
3-[[cyclohexyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3186355
3-[[benzyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813
6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1073177
7-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171536
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171412
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170811
3-[[(2-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171328

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1171732) is 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is JSNTXTJWTDVFBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-2-34-22-10-11-24-20(14-22)13-21(26(33)27-24)16-31(15-19-7-4-3-5-8-19)18-25-28-29-30-32(25)17-23-9-6-12-35-23/h3-5,7-8,10-11,13-14,23H,2,6,9,12,15-18H2,1H3,(H,27,33)/t23-/m0/s1.
What are the key properties of 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1171732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).