2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

C35H42N4O4 — CID 71581596

IUPAC2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)cc2c1C
InChIInChI=1S/C35H42N4O4/c1-24-30(33(40)36-18-21-42-5)14-15-32-31(24)23-39(37-32)22-25-16-19-38(20-17-25)34(41)26-6-10-28(11-7-26)43-29-12-8-27(9-13-29)35(2,3)4/h6-15,23,25H,16-22H2,1-5H3,(H,36,40)
InChIKeyWMPZVKJAXFEXMT-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.36
Rot. Bonds9

About 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 71581596) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID71581596
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Name2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)cc2c1C
InChIInChI=1S/C35H42N4O4/c1-24-30(33(40)36-18-21-42-5)14-15-32-31(24)23-39(37-32)22-25-16-19-38(20-17-25)34(41)26-6-10-28(11-7-26)43-29-12-8-27(9-13-29)35(2,3)4/h6-15,23,25H,16-22H2,1-5H3,(H,36,40)
InChIKeyWMPZVKJAXFEXMT-UHFFFAOYSA-N
XLogP6.36
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 71581596) is 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)cc2c1C.
What is the InChIKey of 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is WMPZVKJAXFEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-24-30(33(40)36-18-21-42-5)14-15-32-31(24)23-39(37-32)22-25-16-19-38(20-17-25)34(41)26-6-10-28(11-7-26)43-29-12-8-27(9-13-29)35(2,3)4/h6-15,23,25H,16-22H2,1-5H3,(H,36,40).
What are the key properties of 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 71581596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).