formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H20N4O5 — CID 171339927

IUPACformic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cn[nH]c1)N1C[C@H]2C[C@@H](C1)[C@H](CO)n1c2cccc1=O.O=CO
InChIInChI=1S/C16H18N4O3.CH2O2/c21-9-14-11-4-10(13-2-1-3-15(22)20(13)14)7-19(8-11)16(23)12-5-17-18-6-12;2-1-3/h1-3,5-6,10-11,14,21H,4,7-9H2,(H,17,18);1H,(H,2,3)/t10-,11+,14+;/m1./s1
InChIKeyNCXCYCAGUYJGFT-DYTHMOEWSA-N
MW360.37 g/mol
LogP0.07
Rot. Bonds2

About formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171339927) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Nameformic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171339927
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nameformic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cn[nH]c1)N1C[C@H]2C[C@@H](C1)[C@H](CO)n1c2cccc1=O.O=CO
InChIInChI=1S/C16H18N4O3.CH2O2/c21-9-14-11-4-10(13-2-1-3-15(22)20(13)14)7-19(8-11)16(23)12-5-17-18-6-12;2-1-3/h1-3,5-6,10-11,14,21H,4,7-9H2,(H,17,18);1H,(H,2,3)/t10-,11+,14+;/m1./s1
InChIKeyNCXCYCAGUYJGFT-DYTHMOEWSA-N
XLogP0.07
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164699901
formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-(1,2,5-trimethylpyrrole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166598571
(1R,8S,9S)-8-propyl-11-[4-(tetrazol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163307666
(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163313163
(1R,8S,9S)-8-(3-methylbutyl)-11-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318469
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide;formic acid
CID 171322756
(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
N-[[(1R,8R,9S)-11-(2-cyanobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169416693
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(1R,8S,9S)-11-(2-amino-1,3-thiazole-4-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163317763

Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171339927) is formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cn[nH]c1)N1C[C@H]2C[C@@H](C1)[C@H](CO)n1c2cccc1=O.O=CO.
What is the InChIKey of formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NCXCYCAGUYJGFT-DYTHMOEWSA-N. The full InChI is InChI=1S/C16H18N4O3.CH2O2/c21-9-14-11-4-10(13-2-1-3-15(22)20(13)14)7-19(8-11)16(23)12-5-17-18-6-12;2-1-3/h1-3,5-6,10-11,14,21H,4,7-9H2,(H,17,18);1H,(H,2,3)/t10-,11+,14+;/m1./s1.
What are the key properties of formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 360.37 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,8R,9S)-8-(hydroxymethyl)-11-(1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171339927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).