N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide

C21H26N3O4+ — CID 9392478

About N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide

N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 9392478) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 9392478
• Molecular Formula: C21H26N3O4+
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.19
• IUPAC Name: N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cccc1C(=O)NC(=O)C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H25N3O4/c1-23-9-2-6-17(23)21(26)22-20(25)14-24-10-3-5-16(24)15-7-8-18-19(13-15)28-12-4-11-27-18/h2,6-9,13,16H,3-5,10-12,14H2,1H3,(H,22,25,26)/p+1/t16-/m0/s1
• InChIKey: KODMNLHGKSHGJF-INIZCTEOSA-O
• XLogP: 0.86
• TPSA: 74.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide (CID 9392478) is N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC(=O)C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is KODMNLHGKSHGJF-INIZCTEOSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-23-9-2-6-17(23)21(26)22-20(25)14-24-10-3-5-16(24)15-7-8-18-19(13-15)28-12-4-11-27-18/h2,6-9,13,16H,3-5,10-12,14H2,1H3,(H,22,25,26)/p+1/t16-/m0/s1.

What are the key properties of N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide?

N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 9392478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).