methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C31H35N3O3 — CID 146351040

About methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 146351040) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
• PubChem CID: 146351040
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
• SMILES: COC(=O)[C@]12CC1CN(c1cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNCC4)n1)C2
• InChI: InChI=1S/C31H35N3O3/c1-20-6-4-7-26(29(20)37-18-22-14-21(2)25-11-13-32-12-10-23(25)15-22)27-8-5-9-28(33-27)34-17-24-16-31(24,19-34)30(35)36-3/h4-9,14-15,24,32H,10-13,16-19H2,1-3H3/t24?,31-/m0/s1
• InChIKey: YVVHJDMOPHLLBN-KEASEGHRSA-N
• XLogP: 4.63
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The IUPAC name of methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 146351040) is methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

What is the SMILES notation for methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The canonical SMILES for methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@]12CC1CN(c1cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNCC4)n1)C2.

What is the InChIKey of methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The InChIKey is YVVHJDMOPHLLBN-KEASEGHRSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-20-6-4-7-26(29(20)37-18-22-14-21(2)25-11-13-32-12-10-23(25)15-22)27-8-5-9-28(33-27)34-17-24-16-31(24,19-34)30(35)36-3/h4-9,14-15,24,32H,10-13,16-19H2,1-3H3/t24?,31-/m0/s1.

What are the key properties of methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 146351040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).