2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

C31H39ClN2O6 — CID 59025524

About 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 59025524) has the molecular formula C31H39ClN2O6 and a molecular weight of 571.11 g/mol. Its IUPAC name is 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
• PubChem CID: 59025524
• Molecular Formula: C31H39ClN2O6
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
• SMILES: COc1cccc(C2CN(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)C(CC(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C31H39ClN2O6/c1-19(2)14-25-22-9-8-21(32)16-24(22)26(23-6-5-7-27(39-3)30(23)40-4)17-34(31(25)38)18-28(35)33-12-10-20(11-13-33)15-29(36)37/h5-9,16,19-20,25-26H,10-15,17-18H2,1-4H3,(H,36,37)
• InChIKey: XJXJTENENYVKMM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid (CID 59025524) is 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid is COc1cccc(C2CN(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)C(CC(C)C)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

The InChIKey is XJXJTENENYVKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O6/c1-19(2)14-25-22-9-8-21(32)16-24(22)26(23-6-5-7-27(39-3)30(23)40-4)17-34(31(25)38)18-28(35)33-12-10-20(11-13-33)15-29(36)37/h5-9,16,19-20,25-26H,10-15,17-18H2,1-4H3,(H,36,37).

What are the key properties of 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 571.11 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59025524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).