(1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C21H24N4O — CID 98074361

IUPAC(1R,5R)-8-(pyridin-4-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)N2Cc1ccncc1
InChIInChI=1S/C21H24N4O/c26-21(15-24-11-7-19-20(24)2-1-8-23-19)12-17-3-4-18(13-21)25(17)14-16-5-9-22-10-6-16/h1-2,5-11,17-18,26H,3-4,12-15H2/t17-,18-/m1/s1
InChIKeySHVYXKXDYHVLOR-QZTJIDSGSA-N
MW348.45 g/mol
LogP2.99
Rot. Bonds4

About (1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98074361) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (1R,5R)-8-(pyridin-4-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-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98074361
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(1R,5R)-8-(pyridin-4-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)N2Cc1ccncc1
InChIInChI=1S/C21H24N4O/c26-21(15-24-11-7-19-20(24)2-1-8-23-19)12-17-3-4-18(13-21)25(17)14-16-5-9-22-10-6-16/h1-2,5-11,17-18,26H,3-4,12-15H2/t17-,18-/m1/s1
InChIKeySHVYXKXDYHVLOR-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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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-(pyridin-4-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-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98074361) is (1R,5R)-8-(pyridin-4-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-4-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-4-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)N2Cc1ccncc1.
What is the InChIKey of (1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SHVYXKXDYHVLOR-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(15-24-11-7-19-20(24)2-1-8-23-19)12-17-3-4-18(13-21)25(17)14-16-5-9-22-10-6-16/h1-2,5-11,17-18,26H,3-4,12-15H2/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-8-(pyridin-4-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-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98074361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).