(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

C18H24N4O2 — CID 124828307

IUPAC(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
SMILESC[C@H](N)C(=O)N1[C@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2
InChIInChI=1S/C18H24N4O2/c1-12(19)17(23)22-14-2-3-15(22)9-18(24,8-14)11-21-7-5-13-4-6-20-10-16(13)21/h4-7,10,12,14-15,24H,2-3,8-9,11,19H2,1H3/t12-,14-,15-/m0/s1
InChIKeyJJGKMUOINUOBSS-QEJZJMRPSA-N
MW328.42 g/mol
LogP1.27
Rot. Bonds3

About (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

(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 (PubChem CID 124828307) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124828307
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(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
SMILESC[C@H](N)C(=O)N1[C@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2
InChIInChI=1S/C18H24N4O2/c1-12(19)17(23)22-14-2-3-15(22)9-18(24,8-14)11-21-7-5-13-4-6-20-10-16(13)21/h4-7,10,12,14-15,24H,2-3,8-9,11,19H2,1H3/t12-,14-,15-/m0/s1
InChIKeyJJGKMUOINUOBSS-QEJZJMRPSA-N
XLogP1.27
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea
CID 86305831
1-[2-[4-Hydroxy-4-(pyrrolo[2,3-c]pyridin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92429531
2-amino-2-methyl-N-[1-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperidin-4-yl]propanamide
CID 92551608
2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 110215858
1-[2-[4-Hydroxy-4-(pyrrolo[2,3-c]pyridin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 118741907
(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92555165
(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92571995
(1S,5R)-8-[(2-fluorophenyl)methyl]-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92572740
(1R,5R)-8-[(2-fluorophenyl)methyl]-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98063429
(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98063430
(1S,5S)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98063447
(1R,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98063448

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](N)C(=O)N1[C@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2.
What is the InChIKey of (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?
The InChIKey is JJGKMUOINUOBSS-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(19)17(23)22-14-2-3-15(22)9-18(24,8-14)11-21-7-5-13-4-6-20-10-16(13)21/h4-7,10,12,14-15,24H,2-3,8-9,11,19H2,1H3/t12-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124828307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).