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

C21H24N4O — CID 98063435

IUPAC(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ccncc32)C[C@H]2CC[C@H](C1)N2Cc1cccnc1
InChIInChI=1S/C21H24N4O/c26-21(15-24-9-6-17-5-8-23-13-20(17)24)10-18-3-4-19(11-21)25(18)14-16-2-1-7-22-12-16/h1-2,5-9,12-13,18-19,26H,3-4,10-11,14-15H2/t18-,19-/m1/s1
InChIKeyGHIAPJZHPTYJCS-RTBURBONSA-N
MW348.45 g/mol
LogP2.99
Rot. Bonds4

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

(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98063435) 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[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98063435
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ccncc32)C[C@H]2CC[C@H](C1)N2Cc1cccnc1
InChIInChI=1S/C21H24N4O/c26-21(15-24-9-6-17-5-8-23-13-20(17)24)10-18-3-4-19(11-21)25(18)14-16-2-1-7-22-12-16/h1-2,5-9,12-13,18-19,26H,3-4,10-11,14-15H2/t18-,19-/m1/s1
InChIKeyGHIAPJZHPTYJCS-RTBURBONSA-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-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98063435) is (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]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[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(Cn2ccc3ccncc32)C[C@H]2CC[C@H](C1)N2Cc1cccnc1.
What is the InChIKey of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GHIAPJZHPTYJCS-RTBURBONSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(15-24-9-6-17-5-8-23-13-20(17)24)10-18-3-4-19(11-21)25(18)14-16-2-1-7-22-12-16/h1-2,5-9,12-13,18-19,26H,3-4,10-11,14-15H2/t18-,19-/m1/s1.
What are the key properties of (1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]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[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98063435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).