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

C28H40N6O — CID 3203460

IUPAC3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C28H40N6O/c1-3-10-26(27-30-31-32-34(27)24-13-6-5-7-14-24)33(23-11-8-9-12-23)19-22-18-21-17-20(4-2)15-16-25(21)29-28(22)35/h15-18,23-24,26H,3-14,19H2,1-2H3,(H,29,35)
InChIKeyAXZLIOMLHYABIS-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.87
Rot. Bonds9

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

3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3203460) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID3203460
Molecular FormulaC28H40N6O
Molecular Weight476.67 g/mol
Exact Mass476.33
IUPAC Name3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C28H40N6O/c1-3-10-26(27-30-31-32-34(27)24-13-6-5-7-14-24)33(23-11-8-9-12-23)19-22-18-21-17-20(4-2)15-16-25(21)29-28(22)35/h15-18,23-24,26H,3-14,19H2,1-2H3,(H,29,35)
InChIKeyAXZLIOMLHYABIS-UHFFFAOYSA-N
XLogP5.87
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1437914
8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1437155
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199272
3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263
7-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98105108
3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203577
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]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204150
8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203545

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one (CID 3203460) is 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one is CCCC(c1nnnn1C1CCCCC1)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCC1.
What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is AXZLIOMLHYABIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O/c1-3-10-26(27-30-31-32-34(27)24-13-6-5-7-14-24)33(23-11-8-9-12-23)19-22-18-21-17-20(4-2)15-16-25(21)29-28(22)35/h15-18,23-24,26H,3-14,19H2,1-2H3,(H,29,35).
What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 476.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).