(2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one

C20H28N4O2 — CID 98074422

IUPAC(2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ncccc31)C2
InChIInChI=1S/C20H28N4O2/c1-13(2)18(21)19(25)24-14-5-6-15(24)11-20(26,10-14)12-23-9-7-16-17(23)4-3-8-22-16/h3-4,7-9,13-15,18,26H,5-6,10-12,21H2,1-2H3/t14-,15-,18+/m1/s1
InChIKeyOYWHLRVZZBUXQQ-RKVPGOIHSA-N
MW356.47 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one (PubChem CID 98074422) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one
PubChem CID98074422
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ncccc31)C2
InChIInChI=1S/C20H28N4O2/c1-13(2)18(21)19(25)24-14-5-6-15(24)11-20(26,10-14)12-23-9-7-16-17(23)4-3-8-22-16/h3-4,7-9,13-15,18,26H,5-6,10-12,21H2,1-2H3/t14-,15-,18+/m1/s1
InChIKeyOYWHLRVZZBUXQQ-RKVPGOIHSA-N
XLogP1.90
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one (CID 98074422) is (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ncccc31)C2.
What is the InChIKey of (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one?
The InChIKey is OYWHLRVZZBUXQQ-RKVPGOIHSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13(2)18(21)19(25)24-14-5-6-15(24)11-20(26,10-14)12-23-9-7-16-17(23)4-3-8-22-16/h3-4,7-9,13-15,18,26H,5-6,10-12,21H2,1-2H3/t14-,15-,18+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one has a molecular weight of 356.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1R,5R)-3-hydroxy-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-1-one is sourced from PubChem (CID 98074422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).