ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate

C32H37ClN3O8+ — CID 87622497

About ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate

ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate (PubChem CID 87622497) has the molecular formula C32H37ClN3O8+ and a molecular weight of 627.11 g/mol. Its IUPAC name is ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate
• PubChem CID: 87622497
• Molecular Formula: C32H37ClN3O8+
• Molecular Weight: 627.11 g/mol
• Exact Mass: 626.23
• IUPAC Name: ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate
• SMILES: CCOC(=O)C[N+]1(C(=O)CC(O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)CCNC(=O)C1
• InChI: InChI=1S/C32H36ClN3O8/c1-4-43-30(40)19-36(14-12-34-28(38)18-36)29(39)17-21(37)16-27-25-8-6-13-35(25)24-11-10-20(33)15-23(24)31(44-27)22-7-5-9-26(41-2)32(22)42-3/h5-11,13,15,21,27,31,37H,4,12,14,16-19H2,1-3H3/p+1/t21?,27-,31-,36?/m1/s1
• InChIKey: WKSOMDHOLHKFHO-UFXOLWSRSA-O
• XLogP: 3.49
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.11
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate?

The IUPAC name of ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate (CID 87622497) is ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate?

The canonical SMILES for ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate is CCOC(=O)C[N+]1(C(=O)CC(O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)CCNC(=O)C1.

What is the InChIKey of ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate?

The InChIKey is WKSOMDHOLHKFHO-UFXOLWSRSA-O. The full InChI is InChI=1S/C32H36ClN3O8/c1-4-43-30(40)19-36(14-12-34-28(38)18-36)29(39)17-21(37)16-27-25-8-6-13-35(25)24-11-10-20(33)15-23(24)31(44-27)22-7-5-9-26(41-2)32(22)42-3/h5-11,13,15,21,27,31,37H,4,12,14,16-19H2,1-3H3/p+1/t21?,27-,31-,36?/m1/s1.

What are the key properties of ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate?

ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate has a molecular weight of 627.11 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate is sourced from PubChem (CID 87622497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).