(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

C21H23N5O — CID 56886862

IUPAC(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1C[C@H]2CC[C@@H](C1)N2c1nc(-c2c[nH]c3ccccc23)nc2c1CNC2
InChIInChI=1S/C21H23N5O/c27-14-7-12-5-6-13(8-14)26(12)21-17-9-22-11-19(17)24-20(25-21)16-10-23-18-4-2-1-3-15(16)18/h1-4,10,12-14,22-23,27H,5-9,11H2/t12-,13+,14?
InChIKeyUMDFIWMEBQNQHB-PBWFPOADSA-N
MW361.45 g/mol
LogP2.72
Rot. Bonds2

About (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 56886862) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID56886862
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1C[C@H]2CC[C@@H](C1)N2c1nc(-c2c[nH]c3ccccc23)nc2c1CNC2
InChIInChI=1S/C21H23N5O/c27-14-7-12-5-6-13(8-14)26(12)21-17-9-22-11-19(17)24-20(25-21)16-10-23-18-4-2-1-3-15(16)18/h1-4,10,12-14,22-23,27H,5-9,11H2/t12-,13+,14?
InChIKeyUMDFIWMEBQNQHB-PBWFPOADSA-N
XLogP2.72
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56913022
1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 56907053
(3S)-1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 95721293
2-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56895167
6-(1H-indol-3-yl)-1,3,5-triazine-2,4-diamine
CID 14358165
N-cyclopentyl-3-(1H-indol-3-yl)-1,2,4-oxadiazole-5-carboxamide
CID 135636045
3-(5-cyclobutyl-1-methyl-1,2,4-triazol-3-yl)-1H-indole
CID 137108562
1-[4-(1H-indol-3-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol
CID 69344223
3-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097331
2-(1H-indol-3-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 175946267
3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-indole
CID 10037310
3-[(4R)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097329

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 56886862) is (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is OC1C[C@H]2CC[C@@H](C1)N2c1nc(-c2c[nH]c3ccccc23)nc2c1CNC2.
What is the InChIKey of (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is UMDFIWMEBQNQHB-PBWFPOADSA-N. The full InChI is InChI=1S/C21H23N5O/c27-14-7-12-5-6-13(8-14)26(12)21-17-9-22-11-19(17)24-20(25-21)16-10-23-18-4-2-1-3-15(16)18/h1-4,10,12-14,22-23,27H,5-9,11H2/t12-,13+,14?.
What are the key properties of (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 361.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 56886862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).