3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

C32H38N6O — CID 11577264

IUPAC3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc5cc(OCCN6C(C)CCCC6C)ccc5c4)c3c2)n[nH]1
InChIInChI=1S/C32H38N6O/c1-20(2)16-30-33-32(37-35-30)26-11-13-29-28(19-26)31(36-34-29)25-9-8-24-18-27(12-10-23(24)17-25)39-15-14-38-21(3)6-5-7-22(38)4/h8-13,17-22H,5-7,14-16H2,1-4H3,(H,34,36)(H,33,35,37)
InChIKeyQDJPROXHLVIVRW-UHFFFAOYSA-N
MW522.70 g/mol
LogP7.01
Rot. Bonds8

About 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 11577264) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID11577264
Molecular FormulaC32H38N6O
Molecular Weight522.70 g/mol
Exact Mass522.31
IUPAC Name3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc5cc(OCCN6C(C)CCCC6C)ccc5c4)c3c2)n[nH]1
InChIInChI=1S/C32H38N6O/c1-20(2)16-30-33-32(37-35-30)26-11-13-29-28(19-26)31(36-34-29)25-9-8-24-18-27(12-10-23(24)17-25)39-15-14-38-21(3)6-5-7-22(38)4/h8-13,17-22H,5-7,14-16H2,1-4H3,(H,34,36)(H,33,35,37)
InChIKeyQDJPROXHLVIVRW-UHFFFAOYSA-N
XLogP7.01
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 11577264) is 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is CC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc5cc(OCCN6C(C)CCCC6C)ccc5c4)c3c2)n[nH]1.
What is the InChIKey of 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is QDJPROXHLVIVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O/c1-20(2)16-30-33-32(37-35-30)26-11-13-29-28(19-26)31(36-34-29)25-9-8-24-18-27(12-10-23(24)17-25)39-15-14-38-21(3)6-5-7-22(38)4/h8-13,17-22H,5-7,14-16H2,1-4H3,(H,34,36)(H,33,35,37).
What are the key properties of 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 522.70 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 11577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).