(1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H27N3O3 — CID 162796430

About (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162796430) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162796430
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccco2)C1
• InChI: InChI=1S/C25H27N3O3/c1-26(2)15-18-6-3-4-7-20(18)21-9-10-22-19-12-17(14-28(22)24(21)29)13-27(16-19)25(30)23-8-5-11-31-23/h3-11,17,19H,12-16H2,1-2H3/t17-,19-/m1/s1
• InChIKey: QRJNAJVMNHPQNL-IEBWSBKVSA-N
• XLogP: 3.43
• TPSA: 58.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162796430) is (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccco2)C1.

What is the InChIKey of (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QRJNAJVMNHPQNL-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-26(2)15-18-6-3-4-7-20(18)21-9-10-22-19-12-17(14-28(22)24(21)29)13-27(16-19)25(30)23-8-5-11-31-23/h3-11,17,19H,12-16H2,1-2H3/t17-,19-/m1/s1.

What are the key properties of (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162796430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).