1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one

C33H40N4O4S — CID 110063191

About 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one

1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one (PubChem CID 110063191) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one
• PubChem CID: 110063191
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one
• SMILES: CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCS(=O)(=O)c3ccc(C)c(C)c3)Cc3ccccc31)N2Cc1ccccn1
• InChI: InChI=1S/C33H40N4O4S/c1-24-11-14-31(20-25(24)2)42(40,41)19-16-33(39)35-21-27-8-4-5-10-32(27)36(26(3)38)18-15-29-12-13-30(23-35)37(29)22-28-9-6-7-17-34-28/h4-11,14,17,20,29-30H,12-13,15-16,18-19,21-23H2,1-3H3/t29-,30+/m0/s1
• InChIKey: SZOUVNWADBWEPE-XZWHSSHBSA-N
• XLogP: 4.68
• TPSA: 90.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one?

The IUPAC name of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one (CID 110063191) is 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one.

What is the SMILES notation for 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one?

The canonical SMILES for 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one is CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCS(=O)(=O)c3ccc(C)c(C)c3)Cc3ccccc31)N2Cc1ccccn1.

What is the InChIKey of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one?

The InChIKey is SZOUVNWADBWEPE-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-24-11-14-31(20-25(24)2)42(40,41)19-16-33(39)35-21-27-8-4-5-10-32(27)36(26(3)38)18-15-29-12-13-30(23-35)37(29)22-28-9-6-7-17-34-28/h4-11,14,17,20,29-30H,12-13,15-16,18-19,21-23H2,1-3H3/t29-,30+/m0/s1.

What are the key properties of 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one?

1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one has a molecular weight of 588.77 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 110063191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).