3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C23H26N6O2 — CID 650048

IUPAC3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1
InChIInChI=1S/C23H26N6O2/c1-17-7-8-21-19(13-17)14-20(23(31)24-21)15-28(11-12-30)16-22-25-26-27-29(22)10-9-18-5-3-2-4-6-18/h2-8,13-14,30H,9-12,15-16H2,1H3,(H,24,31)
InChIKeyBXSIVOYJECOENZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.06
Rot. Bonds9

About 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 650048) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID650048
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1
InChIInChI=1S/C23H26N6O2/c1-17-7-8-21-19(13-17)14-20(23(31)24-21)15-28(11-12-30)16-22-25-26-27-29(22)10-9-18-5-3-2-4-6-18/h2-8,13-14,30H,9-12,15-16H2,1H3,(H,24,31)
InChIKeyBXSIVOYJECOENZ-UHFFFAOYSA-N
XLogP2.06
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 650048) is 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1.
What is the InChIKey of 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is BXSIVOYJECOENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-17-7-8-21-19(13-17)14-20(23(31)24-21)15-28(11-12-30)16-22-25-26-27-29(22)10-9-18-5-3-2-4-6-18/h2-8,13-14,30H,9-12,15-16H2,1H3,(H,24,31).
What are the key properties of 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 418.50 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 650048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).