(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one

C16H17N3O2 — CID 100627987

IUPAC(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1c[nH]c2ncccc12
InChIInChI=1S/C16H17N3O2/c20-13-7-11-3-4-12(8-13)19(11)15(21)6-10-9-18-16-14(10)2-1-5-17-16/h1-2,5,9,11-12H,3-4,6-8H2,(H,17,18)/t11-,12+
InChIKeyDRQMTJOJGLDONN-TXEJJXNPSA-N
MW283.33 g/mol
LogP1.83
Rot. Bonds2

About (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 100627987) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID100627987
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1c[nH]c2ncccc12
InChIInChI=1S/C16H17N3O2/c20-13-7-11-3-4-12(8-13)19(11)15(21)6-10-9-18-16-14(10)2-1-5-17-16/h1-2,5,9,11-12H,3-4,6-8H2,(H,17,18)/t11-,12+
InChIKeyDRQMTJOJGLDONN-TXEJJXNPSA-N
XLogP1.83
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 99713717
1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 102553989
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081
1-(1,2-oxazolidin-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 75504186
5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 168697414
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
CID 120994990
1-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166239499
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 154703711
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
CID 119663151
1-[(2R)-2-(furan-2-yl)azepan-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 97079135
1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 71920972
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 168697287

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one (CID 100627987) is (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1c[nH]c2ncccc12.
What is the InChIKey of (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is DRQMTJOJGLDONN-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-13-7-11-3-4-12(8-13)19(11)15(21)6-10-9-18-16-14(10)2-1-5-17-16/h1-2,5,9,11-12H,3-4,6-8H2,(H,17,18)/t11-,12+.
What are the key properties of (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 283.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 100627987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).