formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one

C19H24N4O4 — CID 155869129

IUPACformic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one
SMILESCN1C(=O)C2(CCOCC2)c2cc(NCc3cnn(C)c3)ccc21.O=CO
InChIInChI=1S/C18H22N4O2.CH2O2/c1-21-12-13(11-20-21)10-19-14-3-4-16-15(9-14)18(17(23)22(16)2)5-7-24-8-6-18;2-1-3/h3-4,9,11-12,19H,5-8,10H2,1-2H3;1H,(H,2,3)
InChIKeyVWPXOJKJDLLLQB-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.76
Rot. Bonds3

About formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one

formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one (PubChem CID 155869129) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one.

Molecular Properties

Compound Nameformic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one
PubChem CID155869129
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameformic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one
SMILESCN1C(=O)C2(CCOCC2)c2cc(NCc3cnn(C)c3)ccc21.O=CO
InChIInChI=1S/C18H22N4O2.CH2O2/c1-21-12-13(11-20-21)10-19-14-3-4-16-15(9-14)18(17(23)22(16)2)5-7-24-8-6-18;2-1-3/h3-4,9,11-12,19H,5-8,10H2,1-2H3;1H,(H,2,3)
InChIKeyVWPXOJKJDLLLQB-UHFFFAOYSA-N
XLogP1.76
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one
CID 97401589
5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 28600473
1'-methyl-5'-(methylamino)spiro[cyclobutane-1,3'-indole]-2'-one
CID 83853133
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)carbamic acid
CID 146524669
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 104528491
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide
CID 177197295
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676

Frequently Asked Questions

What is the IUPAC name of formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one?
The IUPAC name of formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one (CID 155869129) is formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one.
What is the SMILES notation for formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one?
The canonical SMILES for formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one is CN1C(=O)C2(CCOCC2)c2cc(NCc3cnn(C)c3)ccc21.O=CO.
What is the InChIKey of formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one?
The InChIKey is VWPXOJKJDLLLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.CH2O2/c1-21-12-13(11-20-21)10-19-14-3-4-16-15(9-14)18(17(23)22(16)2)5-7-24-8-6-18;2-1-3/h3-4,9,11-12,19H,5-8,10H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one?
formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one has a molecular weight of 372.43 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methyl-5-[(1-methylpyrazol-4-yl)methylamino]spiro[indole-3,4'-oxane]-2-one is sourced from PubChem (CID 155869129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).