formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane

C23H30N4O3 — CID 171707899

IUPACformic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cnccn5)C4)CN23)cc1.O=CO
InChIInChI=1S/C22H28N4O.CH2O2/c1-27-19-7-5-17(6-8-19)20-3-2-4-21-18-11-16(14-26(20)21)13-25(15-18)22-12-23-9-10-24-22;2-1-3/h5-10,12,16,18,20-21H,2-4,11,13-15H2,1H3;1H,(H,2,3)/t16-,18+,20+,21-;/m0./s1
InChIKeyCTVFBDCUMHMIOE-CFPSDHENSA-N
MW410.52 g/mol
LogP3.24
Rot. Bonds3

About formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane

formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 171707899) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Nameformic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID171707899
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nameformic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cnccn5)C4)CN23)cc1.O=CO
InChIInChI=1S/C22H28N4O.CH2O2/c1-27-19-7-5-17(6-8-19)20-3-2-4-21-18-11-16(14-26(20)21)13-25(15-18)22-12-23-9-10-24-22;2-1-3/h5-10,12,16,18,20-21H,2-4,11,13-15H2,1H3;1H,(H,2,3)/t16-,18+,20+,21-;/m0./s1
InChIKeyCTVFBDCUMHMIOE-CFPSDHENSA-N
XLogP3.24
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
CID 165420782
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-(6-methoxypyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166623870
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
CID 166620103
2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
CID 166619406
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166620690
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
CID 166618652
2-(cyclopropylamino)-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;dihydrochloride
CID 171322649

Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 171707899) is formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5cnccn5)C4)CN23)cc1.O=CO.
What is the InChIKey of formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is CTVFBDCUMHMIOE-CFPSDHENSA-N. The full InChI is InChI=1S/C22H28N4O.CH2O2/c1-27-19-7-5-17(6-8-19)20-3-2-4-21-18-11-16(14-26(20)21)13-25(15-18)22-12-23-9-10-24-22;2-1-3/h5-10,12,16,18,20-21H,2-4,11,13-15H2,1H3;1H,(H,2,3)/t16-,18+,20+,21-;/m0./s1.
What are the key properties of formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 410.52 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 171707899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).