methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C31H35N3O4 — CID 118681632

About methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681632) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
• PubChem CID: 118681632
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
• SMILES: COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CNC4)n2)C[C@@H]2C[C@@]21C(=O)OC
• InChI: InChI=1S/C31H35N3O4/c1-19-7-5-8-24(29(19)38-17-21-11-20(2)25-15-32-14-22(25)12-21)26-9-6-10-28(33-26)34-16-23-13-31(23,30(35)37-4)27(34)18-36-3/h5-12,23,27,32H,13-18H2,1-4H3/t23-,27+,31+/m0/s1
• InChIKey: PMEUDSQZHIJOFG-PEQYHHCYSA-N
• XLogP: 4.56
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The IUPAC name of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681632) is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

What is the SMILES notation for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The canonical SMILES for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CNC4)n2)C[C@@H]2C[C@@]21C(=O)OC.

What is the InChIKey of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The InChIKey is PMEUDSQZHIJOFG-PEQYHHCYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-19-7-5-8-24(29(19)38-17-21-11-20(2)25-15-32-14-22(25)12-21)26-9-6-10-28(33-26)34-16-23-13-31(23,30(35)37-4)27(34)18-36-3/h5-12,23,27,32H,13-18H2,1-4H3/t23-,27+,31+/m0/s1.

What are the key properties of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).