N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide

C32H38N4O3 — CID 71717971

About N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide

N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide (PubChem CID 71717971) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 71717971
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2cccnc2)c2ccccc2O3)cc1
• InChI: InChI=1S/C32H38N4O3/c1-31(2,3)26-12-10-24(11-13-26)21-29(37)35-18-14-32(15-19-35)16-20-36(27-8-4-5-9-28(27)39-32)23-34-30(38)25-7-6-17-33-22-25/h4-13,17,22H,14-16,18-21,23H2,1-3H3,(H,34,38)
• InChIKey: NJHIXFGZOJNQNH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide (CID 71717971) is N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide is CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2cccnc2)c2ccccc2O3)cc1.

What is the InChIKey of N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide?

The InChIKey is NJHIXFGZOJNQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-31(2,3)26-12-10-24(11-13-26)21-29(37)35-18-14-32(15-19-35)16-20-36(27-8-4-5-9-28(27)39-32)23-34-30(38)25-7-6-17-33-22-25/h4-13,17,22H,14-16,18-21,23H2,1-3H3,(H,34,38).

What are the key properties of N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide?

N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1'-[2-(4-tert-butylphenyl)acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 71717971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).