formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone

C17H22N4O4 — CID 11645936

IUPACformic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
SMILESCOc1ccc2[nH]nc(C(=O)N3CC4CCC(C3)N4C)c2c1.O=CO
InChIInChI=1S/C16H20N4O2.CH2O2/c1-19-10-3-4-11(19)9-20(8-10)16(21)15-13-7-12(22-2)5-6-14(13)17-18-15;2-1-3/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,18);1H,(H,2,3)
InChIKeyRUXAECJKOUEGMU-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.19
Rot. Bonds2

About formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone

formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 11645936) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Nameformic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID11645936
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nameformic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
SMILESCOc1ccc2[nH]nc(C(=O)N3CC4CCC(C3)N4C)c2c1.O=CO
InChIInChI=1S/C16H20N4O2.CH2O2/c1-19-10-3-4-11(19)9-20(8-10)16(21)15-13-7-12(22-2)5-6-14(13)17-18-15;2-1-3/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,18);1H,(H,2,3)
InChIKeyRUXAECJKOUEGMU-UHFFFAOYSA-N
XLogP1.19
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone (CID 11645936) is formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone is COc1ccc2[nH]nc(C(=O)N3CC4CCC(C3)N4C)c2c1.O=CO.
What is the InChIKey of formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is RUXAECJKOUEGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.CH2O2/c1-19-10-3-4-11(19)9-20(8-10)16(21)15-13-7-12(22-2)5-6-14(13)17-18-15;2-1-3/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,18);1H,(H,2,3).
What are the key properties of formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 346.39 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(5-methoxy-1H-indazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 11645936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).