4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine

C30H33N7O2 — CID 11678075

IUPAC4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine
SMILESc1cc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCOCC6)n5)cc34)ccc2cc1OCCN1CCCC1
InChIInChI=1S/C30H33N7O2/c1-2-10-36(9-1)13-16-39-25-7-5-21-17-23(4-3-22(21)18-25)29-26-19-24(6-8-27(26)32-34-29)30-31-28(33-35-30)20-37-11-14-38-15-12-37/h3-8,17-19H,1-2,9-16,20H2,(H,32,34)(H,31,33,35)
InChIKeyZXUZKFNLDVEMNA-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.47
Rot. Bonds8

About 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine

4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine (PubChem CID 11678075) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine
PubChem CID11678075
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine
SMILESc1cc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCOCC6)n5)cc34)ccc2cc1OCCN1CCCC1
InChIInChI=1S/C30H33N7O2/c1-2-10-36(9-1)13-16-39-25-7-5-21-17-23(4-3-22(21)18-25)29-26-19-24(6-8-27(26)32-34-29)30-31-28(33-35-30)20-37-11-14-38-15-12-37/h3-8,17-19H,1-2,9-16,20H2,(H,32,34)(H,31,33,35)
InChIKeyZXUZKFNLDVEMNA-UHFFFAOYSA-N
XLogP4.47
TPSA95.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine?
The IUPAC name of 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine (CID 11678075) is 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine is c1cc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCOCC6)n5)cc34)ccc2cc1OCCN1CCCC1.
What is the InChIKey of 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine?
The InChIKey is ZXUZKFNLDVEMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-2-10-36(9-1)13-16-39-25-7-5-21-17-23(4-3-22(21)18-25)29-26-19-24(6-8-27(26)32-34-29)30-31-28(33-35-30)20-37-11-14-38-15-12-37/h3-8,17-19H,1-2,9-16,20H2,(H,32,34)(H,31,33,35).
What are the key properties of 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine?
4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine has a molecular weight of 523.64 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine is sourced from PubChem (CID 11678075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).