tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate

C30H42N2O4S — CID 139834165

About tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate (PubChem CID 139834165) has the molecular formula C30H42N2O4S and a molecular weight of 526.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate
• PubChem CID: 139834165
• Molecular Formula: C30H42N2O4S
• Molecular Weight: 526.74 g/mol
• Exact Mass: 526.29
• IUPAC Name: tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1
• InChI: InChI=1S/C30H42N2O4S/c1-30(2,3)36-29(33)32-19-13-24(14-20-32)10-7-21-37(34,35)28-12-11-26-15-17-31(18-16-27(26)22-28)23-25-8-5-4-6-9-25/h4-6,8-9,11-12,22,24H,7,10,13-21,23H2,1-3H3
• InChIKey: COJAUEMHKXJOIC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate (CID 139834165) is tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.

What is the InChIKey of tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate?

The InChIKey is COJAUEMHKXJOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4S/c1-30(2,3)36-29(33)32-19-13-24(14-20-32)10-7-21-37(34,35)28-12-11-26-15-17-31(18-16-27(26)22-28)23-25-8-5-4-6-9-25/h4-6,8-9,11-12,22,24H,7,10,13-21,23H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate has a molecular weight of 526.74 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 139834165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).