formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone

C22H30N6O4 — CID 171710923

IUPACformic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2ccncc2)n[nH]1)N1C[C@H]2C[C@@H](C1)[C@H](CO)N1CCCC[C@@H]21.O=CO
InChIInChI=1S/C21H28N6O2.CH2O2/c28-13-18-16-9-15(17-3-1-2-8-27(17)18)11-26(12-16)20(29)10-19-23-21(25-24-19)14-4-6-22-7-5-14;2-1-3/h4-7,15-18,28H,1-3,8-13H2,(H,23,24,25);1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyOBCCDGWSWHUVHJ-BTHRPWOVSA-N
MW442.52 g/mol
LogP0.80
Rot. Bonds4

About formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone

formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 171710923) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Nameformic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID171710923
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nameformic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2ccncc2)n[nH]1)N1C[C@H]2C[C@@H](C1)[C@H](CO)N1CCCC[C@@H]21.O=CO
InChIInChI=1S/C21H28N6O2.CH2O2/c28-13-18-16-9-15(17-3-1-2-8-27(17)18)11-26(12-16)20(29)10-19-23-21(25-24-19)14-4-6-22-7-5-14;2-1-3/h4-7,15-18,28H,1-3,8-13H2,(H,23,24,25);1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyOBCCDGWSWHUVHJ-BTHRPWOVSA-N
XLogP0.80
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone (CID 171710923) is formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone is O=C(Cc1nc(-c2ccncc2)n[nH]1)N1C[C@H]2C[C@@H](C1)[C@H](CO)N1CCCC[C@@H]21.O=CO.
What is the InChIKey of formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is OBCCDGWSWHUVHJ-BTHRPWOVSA-N. The full InChI is InChI=1S/C21H28N6O2.CH2O2/c28-13-18-16-9-15(17-3-1-2-8-27(17)18)11-26(12-16)20(29)10-19-23-21(25-24-19)14-4-6-22-7-5-14;2-1-3/h4-7,15-18,28H,1-3,8-13H2,(H,23,24,25);1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1.
What are the key properties of formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone?
formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 442.52 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 171710923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).