(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H34N6O3 — CID 71754370

About (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 71754370) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 71754370
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C28H34N6O3/c1-30-22(18-32-15-20-13-21(17-32)23-5-4-7-27(36)34(23)16-20)14-25(35)28(37)24(30)19-31-9-11-33(12-10-31)26-6-2-3-8-29-26/h2-8,14,20-21,37H,9-13,15-19H2,1H3/t20-,21+/m1/s1
• InChIKey: IWNVLOSZNKBTGM-RTWAWAEBSA-N
• XLogP: 1.59
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 71754370) is (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccn2)CC1.

What is the InChIKey of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is IWNVLOSZNKBTGM-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-30-22(18-32-15-20-13-21(17-32)23-5-4-7-27(36)34(23)16-20)14-25(35)28(37)24(30)19-31-9-11-33(12-10-31)26-6-2-3-8-29-26/h2-8,14,20-21,37H,9-13,15-19H2,1H3/t20-,21+/m1/s1.

What are the key properties of (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 502.62 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 71754370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).