tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C41H55N3O6 — CID 118681524

About tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 118681524) has the molecular formula C41H55N3O6 and a molecular weight of 685.91 g/mol. Its IUPAC name is tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
• PubChem CID: 118681524
• Molecular Formula: C41H55N3O6
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.41
• IUPAC Name: tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
• SMILES: CCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)n2)CC[C@@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H55N3O6/c1-10-47-35-25-44(24-21-33(35)38(45)49-40(4,5)6)36-16-12-15-34(42-36)32-14-11-13-27(2)37(32)48-26-30-18-17-29-19-22-43(23-20-31(29)28(30)3)39(46)50-41(7,8)9/h11-18,33,35H,10,19-26H2,1-9H3/t33-,35+/m0/s1
• InChIKey: VJJBXAAWGMFEAN-QWOOXDRHSA-N
• XLogP: 7.85
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The IUPAC name of tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 118681524) is tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

What is the SMILES notation for tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The canonical SMILES for tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)n2)CC[C@@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The InChIKey is VJJBXAAWGMFEAN-QWOOXDRHSA-N. The full InChI is InChI=1S/C41H55N3O6/c1-10-47-35-25-44(24-21-33(35)38(45)49-40(4,5)6)36-16-12-15-34(42-36)32-14-11-13-27(2)37(32)48-26-30-18-17-29-19-22-43(23-20-31(29)28(30)3)39(46)50-41(7,8)9/h11-18,33,35H,10,19-26H2,1-9H3/t33-,35+/m0/s1.

What are the key properties of tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 685.91 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 118681524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).