1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C23H27N3O — CID 57445855

IUPAC1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOC1(c2ccccc2)CCN(Cc2[nH]nc3ccccc23)C2CCCCC21
InChIInChI=1S/C23H27N3O/c27-23(17-8-2-1-3-9-17)14-15-26(22-13-7-5-11-19(22)23)16-21-18-10-4-6-12-20(18)24-25-21/h1-4,6,8-10,12,19,22,27H,5,7,11,13-16H2,(H,24,25)
InChIKeyDPAGVRJNCINTMI-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.22
Rot. Bonds3

About 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 57445855) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID57445855
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESOC1(c2ccccc2)CCN(Cc2[nH]nc3ccccc23)C2CCCCC21
InChIInChI=1S/C23H27N3O/c27-23(17-8-2-1-3-9-17)14-15-26(22-13-7-5-11-19(22)23)16-21-18-10-4-6-12-20(18)24-25-21/h1-4,6,8-10,12,19,22,27H,5,7,11,13-16H2,(H,24,25)
InChIKeyDPAGVRJNCINTMI-UHFFFAOYSA-N
XLogP4.22
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 57445855) is 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is OC1(c2ccccc2)CCN(Cc2[nH]nc3ccccc23)C2CCCCC21.
What is the InChIKey of 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is DPAGVRJNCINTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c27-23(17-8-2-1-3-9-17)14-15-26(22-13-7-5-11-19(22)23)16-21-18-10-4-6-12-20(18)24-25-21/h1-4,6,8-10,12,19,22,27H,5,7,11,13-16H2,(H,24,25).
What are the key properties of 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 361.49 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 57445855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).