formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one

C17H25N5O3 — CID 171692489

IUPACformic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=CO
InChIInChI=1S/C16H23N5O.CH2O2/c1-3-8-21-12-11-19(2)16(15(21)22)4-9-20(10-5-16)14-13-17-6-7-18-14;2-1-3/h3,6-7,13H,1,4-5,8-12H2,2H3;1H,(H,2,3)
InChIKeyFNVRDTYMRUMOHM-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.48
Rot. Bonds3

About formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one

formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 171692489) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Nameformic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID171692489
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nameformic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=CO
InChIInChI=1S/C16H23N5O.CH2O2/c1-3-8-21-12-11-19(2)16(15(21)22)4-9-20(10-5-16)14-13-17-6-7-18-14;2-1-3/h3,6-7,13H,1,4-5,8-12H2,2H3;1H,(H,2,3)
InChIKeyFNVRDTYMRUMOHM-UHFFFAOYSA-N
XLogP0.48
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155854837
1,4-Dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155857171
1,4-Dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398679
1-Methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398707
4-(Cyclopropylmethyl)-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398727
4-(2-Hydroxyethyl)-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97409523
4-Ethyl-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495681
4-[2-(Dimethylamino)ethyl]-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495706
4-(2-Methoxyethyl)-1-methyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495713
2-(1-Methyl-5-oxo-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-4-yl)acetonitrile
CID 97495759
2-[Butan-2-yl-(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]acetic acid
CID 120001401
2-[2-Methylpropyl-(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]acetic acid
CID 120193514

Frequently Asked Questions

What is the IUPAC name of formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 171692489) is formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one is C=CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=CO.
What is the InChIKey of formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is FNVRDTYMRUMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.CH2O2/c1-3-8-21-12-11-19(2)16(15(21)22)4-9-20(10-5-16)14-13-17-6-7-18-14;2-1-3/h3,6-7,13H,1,4-5,8-12H2,2H3;1H,(H,2,3).
What are the key properties of formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one?
formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 347.42 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methyl-4-prop-2-enyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 171692489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).