tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C38H47N3O6 — CID 118681467

About tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 118681467) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
• PubChem CID: 118681467
• Molecular Formula: C38H47N3O6
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.35
• IUPAC Name: tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
• SMILES: COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)[C@H](C)CN(C(=O)OC(C)(C)C)CC4)n2)C[C@@H]2C[C@@]21C(=O)OC
• InChI: InChI=1S/C38H47N3O6/c1-24-10-8-11-29(31-12-9-13-33(39-31)41-21-28-19-38(28,35(42)45-7)32(41)23-44-6)34(24)46-22-26-14-15-27-16-17-40(20-25(2)30(27)18-26)36(43)47-37(3,4)5/h8-15,18,25,28,32H,16-17,19-23H2,1-7H3/t25-,28+,32-,38-/m1/s1
• InChIKey: NNJUMQZAMUUGRP-MJPMMEILSA-N
• XLogP: 6.55
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The IUPAC name of tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 118681467) is tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)[C@H](C)CN(C(=O)OC(C)(C)C)CC4)n2)C[C@@H]2C[C@@]21C(=O)OC.

What is the InChIKey of tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The InChIKey is NNJUMQZAMUUGRP-MJPMMEILSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-24-10-8-11-29(31-12-9-13-33(39-31)41-21-28-19-38(28,35(42)45-7)32(41)23-44-6)34(24)46-22-26-14-15-27-16-17-40(20-25(2)30(27)18-26)36(43)47-37(3,4)5/h8-15,18,25,28,32H,16-17,19-23H2,1-7H3/t25-,28+,32-,38-/m1/s1.

What are the key properties of tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 641.81 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 118681467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).