[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate

C21H32N4O7 — CID 88621560

IUPAC[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
SMILESCC(C)(CNC(=O)CCCO[N+](=O)[O-])NCC(O)COc1cccc2c1CCN(C=O)C2
InChIInChI=1S/C21H32N4O7/c1-21(2,14-22-20(28)7-4-10-32-25(29)30)23-11-17(27)13-31-19-6-3-5-16-12-24(15-26)9-8-18(16)19/h3,5-6,15,17,23,27H,4,7-14H2,1-2H3,(H,22,28)
InChIKeyDMAZSBSXCPARQY-UHFFFAOYSA-N
MW452.51 g/mol
LogP0.41
Rot. Bonds14

About [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate

[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate (PubChem CID 88621560) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
PubChem CID88621560
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
SMILESCC(C)(CNC(=O)CCCO[N+](=O)[O-])NCC(O)COc1cccc2c1CCN(C=O)C2
InChIInChI=1S/C21H32N4O7/c1-21(2,14-22-20(28)7-4-10-32-25(29)30)23-11-17(27)13-31-19-6-3-5-16-12-24(15-26)9-8-18(16)19/h3,5-6,15,17,23,27H,4,7-14H2,1-2H3,(H,22,28)
InChIKeyDMAZSBSXCPARQY-UHFFFAOYSA-N
XLogP0.41
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate with MolForge

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Launch Full Analysis

Related Compounds

[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
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
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
CID 19852953
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
[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
[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
CID 70061901
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470728

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate (CID 88621560) is [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate is CC(C)(CNC(=O)CCCO[N+](=O)[O-])NCC(O)COc1cccc2c1CCN(C=O)C2.
What is the InChIKey of [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
The InChIKey is DMAZSBSXCPARQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-21(2,14-22-20(28)7-4-10-32-25(29)30)23-11-17(27)13-31-19-6-3-5-16-12-24(15-26)9-8-18(16)19/h3,5-6,15,17,23,27H,4,7-14H2,1-2H3,(H,22,28).
What are the key properties of [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate has a molecular weight of 452.51 g/mol, XLogP of 0.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate is sourced from PubChem (CID 88621560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).