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

C36H43N3O6 — CID 118681463

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

tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118681463) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 118681463
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.32
• IUPAC Name: tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)n2)C[C@@H]2C[C@@]21C(=O)OC
• InChI: InChI=1S/C36H43N3O6/c1-23-9-7-10-28(29-11-8-12-31(37-29)39-20-27-18-36(27,33(40)43-6)30(39)22-42-5)32(23)44-21-24-13-14-25-15-16-38(19-26(25)17-24)34(41)45-35(2,3)4/h7-14,17,27,30H,15-16,18-22H2,1-6H3/t27-,30+,36+/m0/s1
• InChIKey: OABAWKOIAISVRL-AYCMIQGHSA-N
• XLogP: 5.94
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118681463) is tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

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

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

The InChIKey is OABAWKOIAISVRL-AYCMIQGHSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-23-9-7-10-28(29-11-8-12-31(37-29)39-20-27-18-36(27,33(40)43-6)30(39)22-42-5)32(23)44-21-24-13-14-25-15-16-38(19-26(25)17-24)34(41)45-35(2,3)4/h7-14,17,27,30H,15-16,18-22H2,1-6H3/t27-,30+,36+/m0/s1.

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

tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 5.94, 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-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118681463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).