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

C20H30N5O6P — CID 56963281

IUPAC6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid
SMILESO=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.O=P(O)(O)O
InChIInChI=1S/C20H27N5O2.H3O4P/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16;1-5(2,3)4/h10-11,14,16H,1-9,12-13H2,(H,21,26);(H3,1,2,3,4)
InChIKeyUZKKFDKJWGRMLR-UHFFFAOYSA-N
MW467.46 g/mol
LogP2.54
Rot. Bonds7

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

6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid (PubChem CID 56963281) has the molecular formula C20H30N5O6P and a molecular weight of 467.46 g/mol. Its IUPAC name is 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid.

Molecular Properties

Compound Name6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid
PubChem CID56963281
Molecular FormulaC20H30N5O6P
Molecular Weight467.46 g/mol
Exact Mass467.19
IUPAC Name6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid
SMILESO=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.O=P(O)(O)O
InChIInChI=1S/C20H27N5O2.H3O4P/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16;1-5(2,3)4/h10-11,14,16H,1-9,12-13H2,(H,21,26);(H3,1,2,3,4)
InChIKeyUZKKFDKJWGRMLR-UHFFFAOYSA-N
XLogP2.54
TPSA159.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 67172975
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
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
7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one
CID 51057055
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
N-cyclohexylsulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 154775488
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid?
The IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid (CID 56963281) is 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid.
What is the SMILES notation for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid?
The canonical SMILES for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid is O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1.O=P(O)(O)O.
What is the InChIKey of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid?
The InChIKey is UZKKFDKJWGRMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.H3O4P/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16;1-5(2,3)4/h10-11,14,16H,1-9,12-13H2,(H,21,26);(H3,1,2,3,4).
What are the key properties of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid?
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one;phosphoric acid has a molecular weight of 467.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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;phosphoric acid is sourced from PubChem (CID 56963281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).