3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

C20H26ClN3O2 — CID 155381296

IUPAC3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CN(c1cc3c(cnn3C3CCCCO3)cc1Cl)C2
InChIInChI=1S/C20H26ClN3O2/c1-20(25)14-5-6-15(20)12-23(11-14)18-9-17-13(8-16(18)21)10-22-24(17)19-4-2-3-7-26-19/h8-10,14-15,19,25H,2-7,11-12H2,1H3
InChIKeyLNCMWAFPLXLALF-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.99
Rot. Bonds2

About 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 155381296) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID155381296
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)C2CCC1CN(c1cc3c(cnn3C3CCCCO3)cc1Cl)C2
InChIInChI=1S/C20H26ClN3O2/c1-20(25)14-5-6-15(20)12-23(11-14)18-9-17-13(8-16(18)21)10-22-24(17)19-4-2-3-7-26-19/h8-10,14-15,19,25H,2-7,11-12H2,1H3
InChIKeyLNCMWAFPLXLALF-UHFFFAOYSA-N
XLogP3.99
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 155381296) is 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is CC1(O)C2CCC1CN(c1cc3c(cnn3C3CCCCO3)cc1Cl)C2.
What is the InChIKey of 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is LNCMWAFPLXLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-20(25)14-5-6-15(20)12-23(11-14)18-9-17-13(8-16(18)21)10-22-24(17)19-4-2-3-7-26-19/h8-10,14-15,19,25H,2-7,11-12H2,1H3.
What are the key properties of 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 375.90 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(oxan-2-yl)indazol-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 155381296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).