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

C25H30N6O3 — CID 3200461

IUPAC6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3CCc3ccccc3)cc2c1
InChIInChI=1S/C25H30N6O3/c1-2-34-22-9-10-23-20(16-22)15-21(25(33)26-23)17-30(12-6-14-32)18-24-27-28-29-31(24)13-11-19-7-4-3-5-8-19/h3-5,7-10,15-16,32H,2,6,11-14,17-18H2,1H3,(H,26,33)
InChIKeyFOHQDOCEPOIJMF-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.54
Rot. Bonds12

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

6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 3200461) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
PubChem CID3200461
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3CCc3ccccc3)cc2c1
InChIInChI=1S/C25H30N6O3/c1-2-34-22-9-10-23-20(16-22)15-21(25(33)26-23)17-30(12-6-14-32)18-24-27-28-29-31(24)13-11-19-7-4-3-5-8-19/h3-5,7-10,15-16,32H,2,6,11-14,17-18H2,1H3,(H,26,33)
InChIKeyFOHQDOCEPOIJMF-UHFFFAOYSA-N
XLogP2.54
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one (CID 3200461) is 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3CCc3ccccc3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is FOHQDOCEPOIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-2-34-22-9-10-23-20(16-22)15-21(25(33)26-23)17-30(12-6-14-32)18-24-27-28-29-31(24)13-11-19-7-4-3-5-8-19/h3-5,7-10,15-16,32H,2,6,11-14,17-18H2,1H3,(H,26,33).
What are the key properties of 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 462.55 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3200461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).