(2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol

C25H36N4O — CID 155550001

IUPAC(2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol
SMILESCCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCCC1CC2
InChIInChI=1S/C25H36N4O/c1-3-17-28(18-19(2)30)24(22-11-4-6-15-26-22)25(23-12-5-7-16-27-23)29-20-9-8-10-21(29)14-13-20/h4-7,11-12,15-16,19-21,24-25,30H,3,8-10,13-14,17-18H2,1-2H3/t19-,20?,21?,24+,25+/m0/s1
InChIKeyBEUSBOBPBOUZRP-CSGJRFERSA-N
MW408.59 g/mol
LogP4.37
Rot. Bonds9

About (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol

(2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol (PubChem CID 155550001) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol
PubChem CID155550001
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name(2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol
SMILESCCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCCC1CC2
InChIInChI=1S/C25H36N4O/c1-3-17-28(18-19(2)30)24(22-11-4-6-15-26-22)25(23-12-5-7-16-27-23)29-20-9-8-10-21(29)14-13-20/h4-7,11-12,15-16,19-21,24-25,30H,3,8-10,13-14,17-18H2,1-2H3/t19-,20?,21?,24+,25+/m0/s1
InChIKeyBEUSBOBPBOUZRP-CSGJRFERSA-N
XLogP4.37
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol?
The IUPAC name of (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol (CID 155550001) is (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol is CCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCCC1CC2.
What is the InChIKey of (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol?
The InChIKey is BEUSBOBPBOUZRP-CSGJRFERSA-N. The full InChI is InChI=1S/C25H36N4O/c1-3-17-28(18-19(2)30)24(22-11-4-6-15-26-22)25(23-12-5-7-16-27-23)29-20-9-8-10-21(29)14-13-20/h4-7,11-12,15-16,19-21,24-25,30H,3,8-10,13-14,17-18H2,1-2H3/t19-,20?,21?,24+,25+/m0/s1.
What are the key properties of (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol?
(2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol has a molecular weight of 408.59 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S,2S)-2-(8-azabicyclo[3.2.1]octan-8-yl)-1,2-dipyridin-2-ylethyl]-propylamino]propan-2-ol is sourced from PubChem (CID 155550001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).