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

C27H32N6O3 — CID 647004

IUPAC6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
InChIInChI=1S/C27H32N6O3/c1-2-35-23-10-11-25-21(16-23)15-22(27(34)28-25)17-32(18-24-9-6-14-36-24)19-26-29-30-31-33(26)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-11,15-16,24H,2,6,9,12-14,17-19H2,1H3,(H,28,34)
InChIKeyISUCMNZRBYNLLZ-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.34
Rot. Bonds11

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

6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 647004) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
PubChem CID647004
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
InChIInChI=1S/C27H32N6O3/c1-2-35-23-10-11-25-21(16-23)15-22(27(34)28-25)17-32(18-24-9-6-14-36-24)19-26-29-30-31-33(26)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-11,15-16,24H,2,6,9,12-14,17-19H2,1H3,(H,28,34)
InChIKeyISUCMNZRBYNLLZ-UHFFFAOYSA-N
XLogP3.34
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one (CID 647004) is 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is ISUCMNZRBYNLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-2-35-23-10-11-25-21(16-23)15-22(27(34)28-25)17-32(18-24-9-6-14-36-24)19-26-29-30-31-33(26)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-11,15-16,24H,2,6,9,12-14,17-19H2,1H3,(H,28,34).
What are the key properties of 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 488.59 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[oxolan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 647004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).