(1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H25N5O2 — CID 98063292

IUPAC(1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ccncc31)C2
InChIInChI=1S/C21H25N5O2/c1-14-18(12-24(2)23-14)20(27)26-16-3-4-17(26)10-21(28,9-16)13-25-8-6-15-5-7-22-11-19(15)25/h5-8,11-12,16-17,28H,3-4,9-10,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyFGHJQRHUUJONGU-IAGOWNOFSA-N
MW379.46 g/mol
LogP2.28
Rot. Bonds3

About (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98063292) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98063292
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ccncc31)C2
InChIInChI=1S/C21H25N5O2/c1-14-18(12-24(2)23-14)20(27)26-16-3-4-17(26)10-21(28,9-16)13-25-8-6-15-5-7-22-11-19(15)25/h5-8,11-12,16-17,28H,3-4,9-10,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyFGHJQRHUUJONGU-IAGOWNOFSA-N
XLogP2.28
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98063294
[(1S,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(6-methyl-3-pyridinyl)methanone
CID 92558824
[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 98063380
6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 110215856
(2S)-2-amino-1-[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 124828307
(2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 110215895
(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98063435
1-[2-[2-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 110215870
(1S,5R)-8-[(2-fluorophenyl)methyl]-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92572740
(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98063442
4-(pyrrolo[2,3-c]pyridin-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172581981
(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039950

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98063292) is (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1nn(C)cc1C(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ccncc31)C2.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FGHJQRHUUJONGU-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-18(12-24(2)23-14)20(27)26-16-3-4-17(26)10-21(28,9-16)13-25-8-6-15-5-7-22-11-19(15)25/h5-8,11-12,16-17,28H,3-4,9-10,13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[(1R,5R)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98063292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).