5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one

C24H20N4O3 — CID 89277850

IUPAC5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one
SMILES[H]/N=C1\CC2(C(=O)N(Cc3ccccc3)c3ccccc32)c2cc3c(cc2N1N)OCO3
InChIInChI=1S/C24H20N4O3/c25-22-12-24(17-10-20-21(31-14-30-20)11-19(17)28(22)26)16-8-4-5-9-18(16)27(23(24)29)13-15-6-2-1-3-7-15/h1-11,25H,12-14,26H2/b25-22+
InChIKeyWHNKKXGLCYZYDE-YYDJUVGSSA-N
MW412.45 g/mol
LogP3.31
Rot. Bonds2

About 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one

5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one (PubChem CID 89277850) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one.

Molecular Properties

Compound Name5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one
PubChem CID89277850
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one
SMILES[H]/N=C1\CC2(C(=O)N(Cc3ccccc3)c3ccccc32)c2cc3c(cc2N1N)OCO3
InChIInChI=1S/C24H20N4O3/c25-22-12-24(17-10-20-21(31-14-30-20)11-19(17)28(22)26)16-8-4-5-9-18(16)27(23(24)29)13-15-6-2-1-3-7-15/h1-11,25H,12-14,26H2/b25-22+
InChIKeyWHNKKXGLCYZYDE-YYDJUVGSSA-N
XLogP3.31
TPSA91.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
1'-[(6-oxo-1H-pyridin-3-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263375
1'-[(1-methyl-6-oxo-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263496
1'-[(6-methyl-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
CID 66642329
1'-(2,1,3-benzoxadiazol-5-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263445
1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263410
(7R)-1'-pentylspiro[6H-cyclopenta[f][1,3]benzodioxole-7,3'-indole]-2',5-dione
CID 166449110
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072
1'-(thiophen-2-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263336
N-ethyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 11998937
1'-[3-(dibenzylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66643379
1'-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 71036161

Frequently Asked Questions

What is the IUPAC name of 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one?
The IUPAC name of 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one (CID 89277850) is 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one.
What is the SMILES notation for 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one?
The canonical SMILES for 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one is [H]/N=C1\CC2(C(=O)N(Cc3ccccc3)c3ccccc32)c2cc3c(cc2N1N)OCO3.
What is the InChIKey of 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one?
The InChIKey is WHNKKXGLCYZYDE-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H20N4O3/c25-22-12-24(17-10-20-21(31-14-30-20)11-19(17)28(22)26)16-8-4-5-9-18(16)27(23(24)29)13-15-6-2-1-3-7-15/h1-11,25H,12-14,26H2/b25-22+.
What are the key properties of 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one?
5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one has a molecular weight of 412.45 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1'-benzyl-6-iminospiro[7H-[1,3]dioxolo[4,5-g]quinoline-8,3'-indole]-2'-one is sourced from PubChem (CID 89277850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).