6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one

C27H32N6O4 — CID 1073177

IUPAC6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C27H32N6O4/c1-3-36-23-10-11-25-20(14-23)13-21(27(34)28-25)16-32(17-24-5-4-12-37-24)18-26-29-30-31-33(26)15-19-6-8-22(35-2)9-7-19/h6-11,13-14,24H,3-5,12,15-18H2,1-2H3,(H,28,34)/t24-/m0/s1
InChIKeyONNQDAMDFFNQOI-DEOSSOPVSA-N
MW504.59 g/mol
LogP3.15
Rot. Bonds11

About 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one

6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 1073177) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
PubChem CID1073177
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C27H32N6O4/c1-3-36-23-10-11-25-20(14-23)13-21(27(34)28-25)16-32(17-24-5-4-12-37-24)18-26-29-30-31-33(26)15-19-6-8-22(35-2)9-7-19/h6-11,13-14,24H,3-5,12,15-18H2,1-2H3,(H,28,34)/t24-/m0/s1
InChIKeyONNQDAMDFFNQOI-DEOSSOPVSA-N
XLogP3.15
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 28643489
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1463977
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171732
6-ethoxy-3-[[2-hydroxyethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200346
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3186331
3-[[cyclohexyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3186355
6-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171637
ethyl 2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171565
3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3213027
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199446

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one (CID 1073177) is 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is ONNQDAMDFFNQOI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-3-36-23-10-11-25-20(14-23)13-21(27(34)28-25)16-32(17-24-5-4-12-37-24)18-26-29-30-31-33(26)15-19-6-8-22(35-2)9-7-19/h6-11,13-14,24H,3-5,12,15-18H2,1-2H3,(H,28,34)/t24-/m0/s1.
What are the key properties of 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 504.59 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1073177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).