2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide

C23H30N4O3 — CID 172661169

About 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide

2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide (PubChem CID 172661169) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide
• PubChem CID: 172661169
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide
• SMILES: CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc(OCC(N)=O)cc2)C1
• InChI: InChI=1S/C23H30N4O3/c1-25(2)13-18-5-8-21-19-9-17(12-27(21)23(18)29)11-26(14-19)10-16-3-6-20(7-4-16)30-15-22(24)28/h3-8,17,19H,9-15H2,1-2H3,(H2,24,28)/t17-,19+/m0/s1
• InChIKey: CKZPIYRKOMJXNN-PKOBYXMFSA-N
• XLogP: 1.39
• TPSA: 80.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide?

The IUPAC name of 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide (CID 172661169) is 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide is CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc(OCC(N)=O)cc2)C1.

What is the InChIKey of 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide?

The InChIKey is CKZPIYRKOMJXNN-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-25(2)13-18-5-8-21-19-9-17(12-27(21)23(18)29)11-26(14-19)10-16-3-6-20(7-4-16)30-15-22(24)28/h3-8,17,19H,9-15H2,1-2H3,(H2,24,28)/t17-,19+/m0/s1.

What are the key properties of 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide?

2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide has a molecular weight of 410.52 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 172661169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).