3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one

C27H32N6O2 — CID 1171766

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1
InChIInChI=1S/C27H32N6O2/c1-2-35-24-13-14-25-21(16-24)15-22(27(34)28-25)18-32(23-11-7-4-8-12-23)19-26-29-30-31-33(26)17-20-9-5-3-6-10-20/h3,5-6,9-10,13-16,23H,2,4,7-8,11-12,17-19H2,1H3,(H,28,34)
InChIKeyHKLRQURVVJNBJE-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.30
Rot. Bonds9

About 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1171766) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID1171766
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1
InChIInChI=1S/C27H32N6O2/c1-2-35-24-13-14-25-21(16-24)15-22(27(34)28-25)18-32(23-11-7-4-8-12-23)19-26-29-30-31-33(26)17-20-9-5-3-6-10-20/h3,5-6,9-10,13-16,23H,2,4,7-8,11-12,17-19H2,1H3,(H,28,34)
InChIKeyHKLRQURVVJNBJE-UHFFFAOYSA-N
XLogP4.30
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171547
3-[[(1-cyclohexyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171725
3-[[cyclohexyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3186355
3-[[cyclopentyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4171458
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
3-[[cyclopentyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 653768
6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1073177
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171732
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
6-ethoxy-3-[[2-phenylethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200642
6-ethoxy-3-[[[(2S)-oxolan-2-yl]methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 28643489
3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200400

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1171766) is 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is HKLRQURVVJNBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-2-35-24-13-14-25-21(16-24)15-22(27(34)28-25)18-32(23-11-7-4-8-12-23)19-26-29-30-31-33(26)17-20-9-5-3-6-10-20/h3,5-6,9-10,13-16,23H,2,4,7-8,11-12,17-19H2,1H3,(H,28,34).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1171766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).