11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C32H39N5O3 — CID 163087173

About 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163087173) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163087173
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C32H39N5O3/c1-33-27(22-36-19-25-17-26(21-36)28-10-5-11-31(39)37(28)20-25)18-30(38)32(40)29(33)23-35-15-13-34(14-16-35)12-6-9-24-7-3-2-4-8-24/h2-11,18,25-26,40H,12-17,19-23H2,1H3
• InChIKey: ASQRHFQXBOSEIC-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163087173) is 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-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 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ASQRHFQXBOSEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-33-27(22-36-19-25-17-26(21-36)28-10-5-11-31(39)37(28)20-25)18-30(38)32(40)29(33)23-35-15-13-34(14-16-35)12-6-9-24-7-3-2-4-8-24/h2-11,18,25-26,40H,12-17,19-23H2,1H3.

What are the key properties of 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-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 541.70 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-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 163087173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).