(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H30N4O2 — CID 169412199

IUPAC(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccc(Cn5cccn5)cc4)C3)[C@H](CO)N12
InChIInChI=1S/C23H30N4O2/c28-16-22-20-11-19(21-3-1-4-23(29)27(21)22)14-25(15-20)12-17-5-7-18(8-6-17)13-26-10-2-9-24-26/h2,5-10,19-22,28H,1,3-4,11-16H2/t19-,20+,21+,22+/m1/s1
InChIKeyOFKGSEXMYKIAHC-MLNNCEHLSA-N
MW394.52 g/mol
LogP2.13
Rot. Bonds5

About (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 169412199) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID169412199
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccc(Cn5cccn5)cc4)C3)[C@H](CO)N12
InChIInChI=1S/C23H30N4O2/c28-16-22-20-11-19(21-3-1-4-23(29)27(21)22)14-25(15-20)12-17-5-7-18(8-6-17)13-26-10-2-9-24-26/h2,5-10,19-22,28H,1,3-4,11-16H2/t19-,20+,21+,22+/m1/s1
InChIKeyOFKGSEXMYKIAHC-MLNNCEHLSA-N
XLogP2.13
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171707275
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
(1R,2S,8R,9S)-8-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(3-pyrazol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171910982
(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693308
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165428656
N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169422365
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide
CID 171708930
(1R,2S,8S,9S)-11-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307952
(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317302

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 169412199) is (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccc(Cn5cccn5)cc4)C3)[C@H](CO)N12.
What is the InChIKey of (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OFKGSEXMYKIAHC-MLNNCEHLSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-16-22-20-11-19(21-3-1-4-23(29)27(21)22)14-25(15-20)12-17-5-7-18(8-6-17)13-26-10-2-9-24-26/h2,5-10,19-22,28H,1,3-4,11-16H2/t19-,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 394.52 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 169412199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).