3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole

C27H28N6O — CID 11633841

IUPAC3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCCC6C)n5)cc34)ccc2c1
InChIInChI=1S/C27H28N6O/c1-17-5-3-4-12-33(17)16-25-28-27(32-30-25)21-9-11-24-23(15-21)26(31-29-24)20-7-6-19-14-22(34-2)10-8-18(19)13-20/h6-11,13-15,17H,3-5,12,16H2,1-2H3,(H,29,31)(H,28,30,32)
InChIKeyNXVOYHCYQZPPAH-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.55
Rot. Bonds5

About 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole

3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 11633841) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID11633841
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCCC6C)n5)cc34)ccc2c1
InChIInChI=1S/C27H28N6O/c1-17-5-3-4-12-33(17)16-25-28-27(32-30-25)21-9-11-24-23(15-21)26(31-29-24)20-7-6-19-14-22(34-2)10-8-18(19)13-20/h6-11,13-15,17H,3-5,12,16H2,1-2H3,(H,29,31)(H,28,30,32)
InChIKeyNXVOYHCYQZPPAH-UHFFFAOYSA-N
XLogP5.55
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 11633841) is 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole is COc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCCC6C)n5)cc34)ccc2c1.
What is the InChIKey of 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is NXVOYHCYQZPPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-17-5-3-4-12-33(17)16-25-28-27(32-30-25)21-9-11-24-23(15-21)26(31-29-24)20-7-6-19-14-22(34-2)10-8-18(19)13-20/h6-11,13-15,17H,3-5,12,16H2,1-2H3,(H,29,31)(H,28,30,32).
What are the key properties of 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 452.56 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxynaphthalen-2-yl)-5-[5-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 11633841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).