3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

C28H34N6O — CID 1170713

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1
InChIInChI=1S/C28H34N6O/c1-2-21-13-14-26-23(17-21)18-24(28(35)29-26)19-33(16-15-22-9-5-3-6-10-22)20-27-30-31-32-34(27)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,17-18,25H,2,4,7-8,11-12,15-16,19-20H2,1H3,(H,29,35)
InChIKeyXCSBTQIUQZKLML-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.83
Rot. Bonds9

About 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1170713) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID1170713
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1
InChIInChI=1S/C28H34N6O/c1-2-21-13-14-26-23(17-21)18-24(28(35)29-26)19-33(16-15-22-9-5-3-6-10-22)20-27-30-31-32-34(27)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,17-18,25H,2,4,7-8,11-12,15-16,19-20H2,1H3,(H,29,35)
InChIKeyXCSBTQIUQZKLML-UHFFFAOYSA-N
XLogP4.83
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170701
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1464087
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170697
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793
6-ethyl-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1170760
3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200399
3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200400
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3203460
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4688485
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171287

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 1170713) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is XCSBTQIUQZKLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-2-21-13-14-26-23(17-21)18-24(28(35)29-26)19-33(16-15-22-9-5-3-6-10-22)20-27-30-31-32-34(27)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,17-18,25H,2,4,7-8,11-12,15-16,19-20H2,1H3,(H,29,35).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 470.62 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1170713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).