3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole

C33H40N6O2 — CID 68906378

IUPAC3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole
SMILESC[C@@H]1CCC[C@H](C)N1CCOc1ccc2cc(-c3n[nH]c4ccc(C5=NC(COC(C)(C)C)N=N5)cc34)ccc2c1
InChIInChI=1S/C33H40N6O2/c1-21-7-6-8-22(2)39(21)15-16-40-27-13-11-23-17-25(10-9-24(23)18-27)31-28-19-26(12-14-29(28)35-37-31)32-34-30(36-38-32)20-41-33(3,4)5/h9-14,17-19,21-22,30H,6-8,15-16,20H2,1-5H3,(H,35,37)/t21-,22+,30?
InChIKeyIBAMFIWYCHHBRT-AVKPKNPASA-N
MW552.72 g/mol
LogP7.38
Rot. Bonds8

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

3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole (PubChem CID 68906378) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole.

Molecular Properties

Compound Name3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole
PubChem CID68906378
Molecular FormulaC33H40N6O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole
SMILESC[C@@H]1CCC[C@H](C)N1CCOc1ccc2cc(-c3n[nH]c4ccc(C5=NC(COC(C)(C)C)N=N5)cc34)ccc2c1
InChIInChI=1S/C33H40N6O2/c1-21-7-6-8-22(2)39(21)15-16-40-27-13-11-23-17-25(10-9-24(23)18-27)31-28-19-26(12-14-29(28)35-37-31)32-34-30(36-38-32)20-41-33(3,4)5/h9-14,17-19,21-22,30H,6-8,15-16,20H2,1-5H3,(H,35,37)/t21-,22+,30?
InChIKeyIBAMFIWYCHHBRT-AVKPKNPASA-N
XLogP7.38
TPSA87.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole?
The IUPAC name of 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole (CID 68906378) is 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole.
What is the SMILES notation for 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole?
The canonical SMILES for 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole is C[C@@H]1CCC[C@H](C)N1CCOc1ccc2cc(-c3n[nH]c4ccc(C5=NC(COC(C)(C)C)N=N5)cc34)ccc2c1.
What is the InChIKey of 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole?
The InChIKey is IBAMFIWYCHHBRT-AVKPKNPASA-N. The full InChI is InChI=1S/C33H40N6O2/c1-21-7-6-8-22(2)39(21)15-16-40-27-13-11-23-17-25(10-9-24(23)18-27)31-28-19-26(12-14-29(28)35-37-31)32-34-30(36-38-32)20-41-33(3,4)5/h9-14,17-19,21-22,30H,6-8,15-16,20H2,1-5H3,(H,35,37)/t21-,22+,30?.
What are the key properties of 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole?
3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole has a molecular weight of 552.72 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-[(2-methylpropan-2-yl)oxymethyl]-3H-1,2,4-triazol-5-yl]-1H-indazole is sourced from PubChem (CID 68906378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).