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

C26H38N6O2 — CID 3200778

IUPAC3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(CC)c3nnnn3C(C)(C)C)cc2c1
InChIInChI=1S/C26H38N6O2/c1-6-23(24-28-29-30-32(24)26(3,4)5)31(20-11-9-8-10-12-20)17-19-15-18-16-21(34-7-2)13-14-22(18)27-25(19)33/h13-16,20,23H,6-12,17H2,1-5H3,(H,27,33)
InChIKeyZBOPPWUNNDLRNI-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.95
Rot. Bonds8

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

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3200778) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID3200778
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(CC)c3nnnn3C(C)(C)C)cc2c1
InChIInChI=1S/C26H38N6O2/c1-6-23(24-28-29-30-32(24)26(3,4)5)31(20-11-9-8-10-12-20)17-19-15-18-16-21(34-7-2)13-14-22(18)27-25(19)33/h13-16,20,23H,6-12,17H2,1-5H3,(H,27,33)
InChIKeyZBOPPWUNNDLRNI-UHFFFAOYSA-N
XLogP4.95
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204427
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204477
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-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(oxolan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204192
6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1465470
6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 124899542
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204213
3-[[cyclopentyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199845
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
3-[[(1-cyclohexyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171725

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3200778) is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(CC)c3nnnn3C(C)(C)C)cc2c1.
What is the InChIKey of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is ZBOPPWUNNDLRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-6-23(24-28-29-30-32(24)26(3,4)5)31(20-11-9-8-10-12-20)17-19-15-18-16-21(34-7-2)13-14-22(18)27-25(19)33/h13-16,20,23H,6-12,17H2,1-5H3,(H,27,33).
What are the key properties of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 466.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3200778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).