(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H28N4O3S — CID 7662709

About (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7662709) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7662709
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3ccc(-c5cccnc5)c(=O)n3C4)cccc12
• InChI: InChI=1S/C28H28N4O3S/c1-30(2)26-9-3-8-24-23(26)7-4-10-27(24)36(34,35)31-16-19-14-21(18-31)25-12-11-22(28(33)32(25)17-19)20-6-5-13-29-15-20/h3-13,15,19,21H,14,16-18H2,1-2H3/t19-,21+/m0/s1
• InChIKey: SOXCKCFOMJXJMC-PZJWPPBQSA-N
• XLogP: 3.94
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7662709) is (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3ccc(-c5cccnc5)c(=O)n3C4)cccc12.

What is the InChIKey of (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is SOXCKCFOMJXJMC-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-30(2)26-9-3-8-24-23(26)7-4-10-27(24)36(34,35)31-16-19-14-21(18-31)25-12-11-22(28(33)32(25)17-19)20-6-5-13-29-15-20/h3-13,15,19,21H,14,16-18H2,1-2H3/t19-,21+/m0/s1.

What are the key properties of (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 500.62 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).