5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione

C20H22N4O4 — CID 10571951

IUPAC5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(CN1C(=O)c2cc(N)cc3cc([N+](=O)[O-])cc(c23)C1=O)N1CCCCC1
InChIInChI=1S/C20H22N4O4/c1-12(22-5-3-2-4-6-22)11-23-19(25)16-9-14(21)7-13-8-15(24(27)28)10-17(18(13)16)20(23)26/h7-10,12H,2-6,11,21H2,1H3
InChIKeyNAKVNWRBXYOMIQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.80
Rot. Bonds4

About 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione

5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 10571951) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID10571951
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(CN1C(=O)c2cc(N)cc3cc([N+](=O)[O-])cc(c23)C1=O)N1CCCCC1
InChIInChI=1S/C20H22N4O4/c1-12(22-5-3-2-4-6-22)11-23-19(25)16-9-14(21)7-13-8-15(24(27)28)10-17(18(13)16)20(23)26/h7-10,12H,2-6,11,21H2,1H3
InChIKeyNAKVNWRBXYOMIQ-UHFFFAOYSA-N
XLogP2.80
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 3604979
3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 91310071
6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 10416433
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 54487445
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate
CID 100820087
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione (CID 10571951) is 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione is CC(CN1C(=O)c2cc(N)cc3cc([N+](=O)[O-])cc(c23)C1=O)N1CCCCC1.
What is the InChIKey of 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NAKVNWRBXYOMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12(22-5-3-2-4-6-22)11-23-19(25)16-9-14(21)7-13-8-15(24(27)28)10-17(18(13)16)20(23)26/h7-10,12H,2-6,11,21H2,1H3.
What are the key properties of 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-nitro-2-(2-piperidin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 10571951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).