(1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C34H39N3O4 — CID 118680873

About (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680873) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 118680873
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)CC2
• InChI: InChI=1S/C34H39N3O4/c1-23-4-2-5-29(30-6-3-7-31(35-30)37-20-27-19-34(27,22-37)33(38)39)32(23)41-21-24-8-9-25-10-14-36(15-11-26(25)18-24)28-12-16-40-17-13-28/h2-9,18,27-28H,10-17,19-22H2,1H3,(H,38,39)/t27-,34-/m0/s1
• InChIKey: ZUXQFLNUMRJRCC-FOPBOCKXSA-N
• XLogP: 5.13
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The IUPAC name of (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680873) is (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

What is the SMILES notation for (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The canonical SMILES for (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1cccc(-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)CC2.

What is the InChIKey of (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

The InChIKey is ZUXQFLNUMRJRCC-FOPBOCKXSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-23-4-2-5-29(30-6-3-7-31(35-30)37-20-27-19-34(27,22-37)33(38)39)32(23)41-21-24-8-9-25-10-14-36(15-11-26(25)18-24)28-12-16-40-17-13-28/h2-9,18,27-28H,10-17,19-22H2,1H3,(H,38,39)/t27-,34-/m0/s1.

What are the key properties of (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?

(1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 553.70 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-[6-[3-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).