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

C28H34N6O — CID 3204694

IUPAC3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C28H34N6O/c1-3-26(27-30-31-32-34(27)18-21-10-6-4-7-11-21)33(24-12-8-5-9-13-24)19-23-17-22-16-20(2)14-15-25(22)29-28(23)35/h4,6-7,10-11,14-17,24,26H,3,5,8-9,12-13,18-19H2,1-2H3,(H,29,35)
InChIKeyLXRAUNPQWLIIQE-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.16
Rot. Bonds8

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

3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3204694) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3204694
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C28H34N6O/c1-3-26(27-30-31-32-34(27)18-21-10-6-4-7-11-21)33(24-12-8-5-9-13-24)19-23-17-22-16-20(2)14-15-25(22)29-28(23)35/h4,6-7,10-11,14-17,24,26H,3,5,8-9,12-13,18-19H2,1-2H3,(H,29,35)
InChIKeyLXRAUNPQWLIIQE-UHFFFAOYSA-N
XLogP5.16
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 1438913
3-[[cyclopentyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204690
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204150
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204662
3-[[cyclohexyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 51668308
3-[[cyclopentyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199235
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199471
3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199449
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204148
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204139

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one (CID 3204694) is 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is LXRAUNPQWLIIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-3-26(27-30-31-32-34(27)18-21-10-6-4-7-11-21)33(24-12-8-5-9-13-24)19-23-17-22-16-20(2)14-15-25(22)29-28(23)35/h4,6-7,10-11,14-17,24,26H,3,5,8-9,12-13,18-19H2,1-2H3,(H,29,35).
What are the key properties of 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 470.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).