N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C32H39N5O2 — CID 66721193

About N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721193) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 66721193
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• SMILES: [H]/N=C(/c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cccc(C(C)(C)C)c2)CC3)ccn1)N1CCN(C)CC1
• InChI: InChI=1S/C32H39N5O2/c1-32(2,3)25-6-5-7-26(20-25)35-31(38)23-9-8-22-10-11-27(19-24(22)18-23)39-28-12-13-34-29(21-28)30(33)37-16-14-36(4)15-17-37/h5-7,10-13,19-21,23,33H,8-9,14-18H2,1-4H3,(H,35,38)/b33-30-
• InChIKey: JHKZPJXYMXJOFR-MEIHLTSWSA-N
• XLogP: 5.49
• TPSA: 81.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721193) is N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is [H]/N=C(/c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cccc(C(C)(C)C)c2)CC3)ccn1)N1CCN(C)CC1.

What is the InChIKey of N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The InChIKey is JHKZPJXYMXJOFR-MEIHLTSWSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-32(2,3)25-6-5-7-26(20-25)35-31(38)23-9-8-22-10-11-27(19-24(22)18-23)39-28-12-13-34-29(21-28)30(33)37-16-14-36(4)15-17-37/h5-7,10-13,19-21,23,33H,8-9,14-18H2,1-4H3,(H,35,38)/b33-30-.

What are the key properties of N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 525.70 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butylphenyl)-7-[[2-(4-methylpiperazine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).