[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate

C21H31N3O7 — CID 70399573

IUPAC[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
SMILESCC(C)(CNC(=O)CCCCO[N+](=O)[O-])NCC(O)COc1cccc2c1C(=O)CC2
InChIInChI=1S/C21H31N3O7/c1-21(2,14-22-19(27)8-3-4-11-31-24(28)29)23-12-16(25)13-30-18-7-5-6-15-9-10-17(26)20(15)18/h5-7,16,23,25H,3-4,8-14H2,1-2H3,(H,22,27)
InChIKeyAHYSMUCALINRGN-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.42
Rot. Bonds14

About [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate

[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate (PubChem CID 70399573) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
PubChem CID70399573
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
SMILESCC(C)(CNC(=O)CCCCO[N+](=O)[O-])NCC(O)COc1cccc2c1C(=O)CC2
InChIInChI=1S/C21H31N3O7/c1-21(2,14-22-19(27)8-3-4-11-31-24(28)29)23-12-16(25)13-30-18-7-5-6-15-9-10-17(26)20(15)18/h5-7,16,23,25H,3-4,8-14H2,1-2H3,(H,22,27)
InChIKeyAHYSMUCALINRGN-UHFFFAOYSA-N
XLogP1.42
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium
CID 19853007
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470728
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
CID 70380503
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
CID 19852953
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
The IUPAC name of [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate (CID 70399573) is [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate is CC(C)(CNC(=O)CCCCO[N+](=O)[O-])NCC(O)COc1cccc2c1C(=O)CC2.
What is the InChIKey of [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
The InChIKey is AHYSMUCALINRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-21(2,14-22-19(27)8-3-4-11-31-24(28)29)23-12-16(25)13-30-18-7-5-6-15-9-10-17(26)20(15)18/h5-7,16,23,25H,3-4,8-14H2,1-2H3,(H,22,27).
What are the key properties of [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate?
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate has a molecular weight of 437.49 g/mol, XLogP of 1.42, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate is sourced from PubChem (CID 70399573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).