[2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium

C19H29N4O4+ — CID 11887519

About [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium

[2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium (PubChem CID 11887519) has the molecular formula C19H29N4O4+ and a molecular weight of 377.47 g/mol. Its IUPAC name is [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium
• PubChem CID: 11887519
• Molecular Formula: C19H29N4O4+
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.22
• IUPAC Name: [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium
• SMILES: COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)C[NH+](C)C)c(=O)n1C2
• InChI: InChI=1S/C19H28N4O4/c1-21(2)12-17(24)20-15-4-5-16-14-8-13(10-23(16)19(15)26)9-22(11-14)18(25)6-7-27-3/h4-5,13-14H,6-12H2,1-3H3,(H,20,24)/p+1/t13-,14+/m0/s1
• InChIKey: LCYBHALAVBZOFH-UONOGXRCSA-O
• XLogP: -1.09
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium?

The IUPAC name of [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium (CID 11887519) is [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium is COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)C[NH+](C)C)c(=O)n1C2.

What is the InChIKey of [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium?

The InChIKey is LCYBHALAVBZOFH-UONOGXRCSA-O. The full InChI is InChI=1S/C19H28N4O4/c1-21(2)12-17(24)20-15-4-5-16-14-8-13(10-23(16)19(15)26)9-22(11-14)18(25)6-7-27-3/h4-5,13-14H,6-12H2,1-3H3,(H,20,24)/p+1/t13-,14+/m0/s1.

What are the key properties of [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium?

[2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium has a molecular weight of 377.47 g/mol, XLogP of -1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 11887519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).