(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C21H24N4O — CID 98074356

IUPAC(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ncccc32)C[C@H]2CC[C@H](C1)N2Cc1cccnc1
InChIInChI=1S/C21H24N4O/c26-21(15-24-10-7-19-20(24)4-2-9-23-19)11-17-5-6-18(12-21)25(17)14-16-3-1-8-22-13-16/h1-4,7-10,13,17-18,26H,5-6,11-12,14-15H2/t17-,18-/m1/s1
InChIKeyMPBUPSDPIBQIFQ-QZTJIDSGSA-N
MW348.45 g/mol
LogP2.99
Rot. Bonds4

About (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98074356) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98074356
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ncccc32)C[C@H]2CC[C@H](C1)N2Cc1cccnc1
InChIInChI=1S/C21H24N4O/c26-21(15-24-10-7-19-20(24)4-2-9-23-19)11-17-5-6-18(12-21)25(17)14-16-3-1-8-22-13-16/h1-4,7-10,13,17-18,26H,5-6,11-12,14-15H2/t17-,18-/m1/s1
InChIKeyMPBUPSDPIBQIFQ-QZTJIDSGSA-N
XLogP2.99
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98074361
(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98063435
(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98074369
8-(oxolan-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 110223879
(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
3-methyl-8-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 175732632
8-(pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61233276
9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712920
8-benzyl-3-imidazo[1,2-b]pyridazin-3-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959749
3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 110215513
[(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98074356) is (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(Cn2ccc3ncccc32)C[C@H]2CC[C@H](C1)N2Cc1cccnc1.
What is the InChIKey of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MPBUPSDPIBQIFQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(15-24-10-7-19-20(24)4-2-9-23-19)11-17-5-6-18(12-21)25(17)14-16-3-1-8-22-13-16/h1-4,7-10,13,17-18,26H,5-6,11-12,14-15H2/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 348.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98074356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).