2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate

C20H30N4O7S — CID 19852932

IUPAC2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
SMILESCc1cc2c(c(OCC(O)CNCCNC(=O)C(C)SCCO[N+](=O)[O-])c1)CCC(=O)N2
InChIInChI=1S/C20H30N4O7S/c1-13-9-17-16(3-4-19(26)23-17)18(10-13)30-12-15(25)11-21-5-6-22-20(27)14(2)32-8-7-31-24(28)29/h9-10,14-15,21,25H,3-8,11-12H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyLLXHSTCWMAPSCB-UHFFFAOYSA-N
MW470.55 g/mol
LogP0.66
Rot. Bonds14

About 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate

2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate (PubChem CID 19852932) has the molecular formula C20H30N4O7S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate.

Molecular Properties

Compound Name2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
PubChem CID19852932
Molecular FormulaC20H30N4O7S
Molecular Weight470.55 g/mol
Exact Mass470.18
IUPAC Name2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate
SMILESCc1cc2c(c(OCC(O)CNCCNC(=O)C(C)SCCO[N+](=O)[O-])c1)CCC(=O)N2
InChIInChI=1S/C20H30N4O7S/c1-13-9-17-16(3-4-19(26)23-17)18(10-13)30-12-15(25)11-21-5-6-22-20(27)14(2)32-8-7-31-24(28)29/h9-10,14-15,21,25H,3-8,11-12H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyLLXHSTCWMAPSCB-UHFFFAOYSA-N
XLogP0.66
TPSA152.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
The IUPAC name of 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate (CID 19852932) is 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate.
What is the SMILES notation for 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
The canonical SMILES for 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate is Cc1cc2c(c(OCC(O)CNCCNC(=O)C(C)SCCO[N+](=O)[O-])c1)CCC(=O)N2.
What is the InChIKey of 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
The InChIKey is LLXHSTCWMAPSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O7S/c1-13-9-17-16(3-4-19(26)23-17)18(10-13)30-12-15(25)11-21-5-6-22-20(27)14(2)32-8-7-31-24(28)29/h9-10,14-15,21,25H,3-8,11-12H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate?
2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate has a molecular weight of 470.55 g/mol, XLogP of 0.66, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[2-hydroxy-3-[(7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethylamino]-1-oxopropan-2-yl]sulfanylethyl nitrate is sourced from PubChem (CID 19852932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).