1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one

C24H30N4O6+2 — CID 4168687

IUPAC1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2
InChIInChI=1S/C24H28N4O6/c29-15-23(28(31)32)16-33-24(34-17-23)20-8-4-5-9-21(20)27(22(24)30)18-26-12-10-25(11-13-26)14-19-6-2-1-3-7-19/h1-9,29H,10-18H2/p+2
InChIKeyPBOKRZHQJBENGK-UHFFFAOYSA-P
MW470.53 g/mol
LogP-1.82
Rot. Bonds6

About 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 4168687) has the molecular formula C24H30N4O6+2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID4168687
Molecular FormulaC24H30N4O6+2
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2
InChIInChI=1S/C24H28N4O6/c29-15-23(28(31)32)16-33-24(34-17-23)20-8-4-5-9-21(20)27(22(24)30)18-26-12-10-25(11-13-26)14-19-6-2-1-3-7-19/h1-9,29H,10-18H2/p+2
InChIKeyPBOKRZHQJBENGK-UHFFFAOYSA-P
XLogP-1.82
TPSA111.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-1'-(morpholin-4-ylmethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one
CID 17370126
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
2-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetate
CID 1247232
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 7304634
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 9350088
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036177
3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)-3-phenacylindol-2-one
CID 5053139
(2R,4R)-4-(chloromethyl)-1'-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7277271

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one (CID 4168687) is 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2.
What is the InChIKey of 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is PBOKRZHQJBENGK-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H28N4O6/c29-15-23(28(31)32)16-33-24(34-17-23)20-8-4-5-9-21(20)27(22(24)30)18-26-12-10-25(11-13-26)14-19-6-2-1-3-7-19/h1-9,29H,10-18H2/p+2.
What are the key properties of 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 470.53 g/mol, XLogP of -1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 4168687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).