2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

C20H25N3O4 — CID 175643582

About 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (PubChem CID 175643582) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• PubChem CID: 175643582
• Molecular Formula: C20H25N3O4
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.18
• IUPAC Name: 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• SMILES: CN(Cc1ccoc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(CC(=O)O)C1
• InChI: InChI=1S/C20H25N3O4/c1-21(7-14-4-5-27-13-14)10-16-2-3-18-17-6-15(9-23(18)20(16)26)8-22(11-17)12-19(24)25/h2-5,13,15,17H,6-12H2,1H3,(H,24,25)/t15-,17+/m0/s1
• InChIKey: HQLSUULBGHUGOX-DOTOQJQBSA-N
• XLogP: 1.58
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The IUPAC name of 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (CID 175643582) is 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

What is the SMILES notation for 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The canonical SMILES for 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is CN(Cc1ccoc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(CC(=O)O)C1.

What is the InChIKey of 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The InChIKey is HQLSUULBGHUGOX-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-21(7-14-4-5-27-13-14)10-16-2-3-18-17-6-15(9-23(18)20(16)26)8-22(11-17)12-19(24)25/h2-5,13,15,17H,6-12H2,1H3,(H,24,25)/t15-,17+/m0/s1.

What are the key properties of 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is sourced from PubChem (CID 175643582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).