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

C26H31N3O3 — CID 11885351

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

(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11885351) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11885351
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-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(Cc2ccc(CO)o2)C1
• InChI: InChI=1S/C26H31N3O3/c1-27(2)14-19-5-3-4-6-23(19)24-9-10-25-20-11-18(13-29(25)26(24)31)12-28(15-20)16-21-7-8-22(17-30)32-21/h3-10,18,20,30H,11-17H2,1-2H3/t18-,20+/m0/s1
• InChIKey: XXVLKMJSGHNQJS-AZUAARDMSA-N
• XLogP: 3.28
• TPSA: 61.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11885351) is (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-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(Cc2ccc(CO)o2)C1.

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

The InChIKey is XXVLKMJSGHNQJS-AZUAARDMSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-27(2)14-19-5-3-4-6-23(19)24-9-10-25-20-11-18(13-29(25)26(24)31)12-28(15-20)16-21-7-8-22(17-30)32-21/h3-10,18,20,30H,11-17H2,1-2H3/t18-,20+/m0/s1.

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

(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 433.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).