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

C27H32N6O3 — CID 28643489

IUPAC6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)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)/t24-/m0/s1
InChIKeyISUCMNZRBYNLLZ-DEOSSOPVSA-N
MW488.59 g/mol
LogP3.34
Rot. Bonds11

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

6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 28643489) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
PubChem CID28643489
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)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)/t24-/m0/s1
InChIKeyISUCMNZRBYNLLZ-DEOSSOPVSA-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

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

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Related Compounds

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-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1073177
6-ethoxy-3-[[2-phenylethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200642
6-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171637
6-ethoxy-3-[[2-hydroxyethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200346
3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3213027
3-[[cyclohexyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3186355
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
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-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813
7-methoxy-3-[[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171536
3-[[cyclopentyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4171458

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one (CID 28643489) is 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is ISUCMNZRBYNLLZ-DEOSSOPVSA-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)/t24-/m0/s1.
What are the key properties of 6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[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-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 28643489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).