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

C33H39N3O4S — CID 118680980

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

(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680980) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• PubChem CID: 118680980
• Molecular Formula: C33H39N3O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.27
• IUPAC Name: (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• SMILES: Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOCC1)CC2
• InChI: InChI=1S/C33H39N3O4S/c1-21-4-3-5-28(29-19-41-32(34-29)36-17-25-16-33(25,20-36)31(37)38)30(21)40-18-24-7-6-23-8-12-35(13-9-27(23)22(24)2)26-10-14-39-15-11-26/h3-7,19,25-26H,8-18,20H2,1-2H3,(H,37,38)/t25-,33-/m0/s1
• InChIKey: ASGQRPCSDXFPEE-JQJBXXCASA-N
• XLogP: 5.50
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680980) is (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

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

The canonical SMILES for (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOCC1)CC2.

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

The InChIKey is ASGQRPCSDXFPEE-JQJBXXCASA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-21-4-3-5-28(29-19-41-32(34-29)36-17-25-16-33(25,20-36)31(37)38)30(21)40-18-24-7-6-23-8-12-35(13-9-27(23)22(24)2)26-10-14-39-15-11-26/h3-7,19,25-26H,8-18,20H2,1-2H3,(H,37,38)/t25-,33-/m0/s1.

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

(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 573.76 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).