formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H25N5O4 — CID 171713227

IUPACformic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ccnc5[nH]ncc45)C3)[C@H](CO)N12.O=CO
InChIInChI=1S/C18H23N5O2.CH2O2/c24-10-16-12-6-11(14-2-1-3-17(25)23(14)16)8-22(9-12)15-4-5-19-18-13(15)7-20-21-18;2-1-3/h4-5,7,11-12,14,16,24H,1-3,6,8-10H2,(H,19,20,21);1H,(H,2,3)/t11-,12+,14+,16+;/m1./s1
InChIKeyFNDPNYGFXRUDGC-FIEDRWQUSA-N
MW387.44 g/mol
LogP0.86
Rot. Bonds2

About formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171713227) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Nameformic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171713227
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nameformic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ccnc5[nH]ncc45)C3)[C@H](CO)N12.O=CO
InChIInChI=1S/C18H23N5O2.CH2O2/c24-10-16-12-6-11(14-2-1-3-17(25)23(14)16)8-22(9-12)15-4-5-19-18-13(15)7-20-21-18;2-1-3/h4-5,7,11-12,14,16,24H,1-3,6,8-10H2,(H,19,20,21);1H,(H,2,3)/t11-,12+,14+,16+;/m1./s1
InChIKeyFNDPNYGFXRUDGC-FIEDRWQUSA-N
XLogP0.86
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171713227) is formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ccnc5[nH]ncc45)C3)[C@H](CO)N12.O=CO.
What is the InChIKey of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FNDPNYGFXRUDGC-FIEDRWQUSA-N. The full InChI is InChI=1S/C18H23N5O2.CH2O2/c24-10-16-12-6-11(14-2-1-3-17(25)23(14)16)8-22(9-12)15-4-5-19-18-13(15)7-20-21-18;2-1-3/h4-5,7,11-12,14,16,24H,1-3,6,8-10H2,(H,19,20,21);1H,(H,2,3)/t11-,12+,14+,16+;/m1./s1.
What are the key properties of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 387.44 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171713227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).