3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate

C20H26N2O6 — CID 155546201

IUPAC3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
SMILESCc1c(C)c2ccc(OCC3CCN(CCCO[N+](=O)[O-])CC3)cc2oc1=O
InChIInChI=1S/C20H26N2O6/c1-14-15(2)20(23)28-19-12-17(4-5-18(14)19)26-13-16-6-9-21(10-7-16)8-3-11-27-22(24)25/h4-5,12,16H,3,6-11,13H2,1-2H3
InChIKeyOYUDOWGNEYPOED-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.10
Rot. Bonds8

About 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate

3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate (PubChem CID 155546201) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate.

Molecular Properties

Compound Name3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
PubChem CID155546201
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
SMILESCc1c(C)c2ccc(OCC3CCN(CCCO[N+](=O)[O-])CC3)cc2oc1=O
InChIInChI=1S/C20H26N2O6/c1-14-15(2)20(23)28-19-12-17(4-5-18(14)19)26-13-16-6-9-21(10-7-16)8-3-11-27-22(24)25/h4-5,12,16H,3,6-11,13H2,1-2H3
InChIKeyOYUDOWGNEYPOED-UHFFFAOYSA-N
XLogP3.10
TPSA95.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155561583
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155521356
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
CID 20539723
7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
CID 155531445
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
CID 155559130
7-[3-(4-aminopiperidin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;dihydrochloride
CID 20502647
[4-methyl-2-oxo-7-[3-(1,2,4-triazol-1-yl)propoxy]chromen-3-yl] nitrate
CID 141249896
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427079
3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 88671369
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate?
The IUPAC name of 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate (CID 155546201) is 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate.
What is the SMILES notation for 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate?
The canonical SMILES for 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate is Cc1c(C)c2ccc(OCC3CCN(CCCO[N+](=O)[O-])CC3)cc2oc1=O.
What is the InChIKey of 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate?
The InChIKey is OYUDOWGNEYPOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-14-15(2)20(23)28-19-12-17(4-5-18(14)19)26-13-16-6-9-21(10-7-16)8-3-11-27-22(24)25/h4-5,12,16H,3,6-11,13H2,1-2H3.
What are the key properties of 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate?
3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate has a molecular weight of 390.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate is sourced from PubChem (CID 155546201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).