(1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C26H28N2O5 — CID 170426835

About (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 170426835) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
• PubChem CID: 170426835
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)O
• InChI: InChI=1S/C26H28N2O5/c1-16-24(25(29)27-18-12-19-8-5-9-20(13-18)28(19)26(30)31)22-14-21(10-11-23(22)33-16)32-15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,18-20H,5,8-9,12-13,15H2,1H3,(H,27,29)(H,30,31)/t19-,20-/m1/s1
• InChIKey: RZDAGTGZBVJDCC-WOJBJXKFSA-N
• XLogP: 5.11
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The IUPAC name of (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 170426835) is (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

What is the SMILES notation for (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The canonical SMILES for (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)O.

What is the InChIKey of (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

The InChIKey is RZDAGTGZBVJDCC-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-24(25(29)27-18-12-19-8-5-9-20(13-18)28(19)26(30)31)22-14-21(10-11-23(22)33-16)32-15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,18-20H,5,8-9,12-13,15H2,1H3,(H,27,29)(H,30,31)/t19-,20-/m1/s1.

What are the key properties of (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?

(1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 170426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).