6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

C40H54N10O4 — CID 67172975

IUPAC6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIInChI=1S/2C20H27N5O2/c2*26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h2*10-11,14,16H,1-9,12-13H2,(H,21,26)
InChIKeyJKHDONDGOCAVIQ-UHFFFAOYSA-N
MW738.94 g/mol
LogP6.93
Rot. Bonds14

About 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 67172975) has the molecular formula C40H54N10O4 and a molecular weight of 738.94 g/mol. Its IUPAC name is 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID67172975
Molecular FormulaC40H54N10O4
Molecular Weight738.94 g/mol
Exact Mass738.43
IUPAC Name6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIInChI=1S/2C20H27N5O2/c2*26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h2*10-11,14,16H,1-9,12-13H2,(H,21,26)
InChIKeyJKHDONDGOCAVIQ-UHFFFAOYSA-N
XLogP6.93
TPSA163.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid
CID 56963281
6-[3-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 150326166
5-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11726587
1-cyclohexyl-5-(3-naphthalen-2-yloxypropyl)tetrazole
CID 12852452
7-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 14281027
1-(4-chlorobutanoyl)-6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde
CID 174635743
7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one
CID 51057055
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
5-(4-chlorobutyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazole;3,3,4,4-tetradeuterio-6-hydroxy-1H-quinolin-2-one;3,3,4,4-tetradeuterio-6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-1H-quinolin-2-one
CID 158216035
6-[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-1H-quinolin-2-one
CID 14207317
6-[2-(2-aminocyclopentyl)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 79573107
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 67172975) is 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.
What is the InChIKey of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JKHDONDGOCAVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H27N5O2/c2*26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h2*10-11,14,16H,1-9,12-13H2,(H,21,26).
What are the key properties of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 738.94 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 67172975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).