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

C31H39N5O4 — CID 131665288

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

(9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131665288) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)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: (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 131665288
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(CN2CC3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2)CC1
• InChI: InChI=1S/C31H39N5O4/c1-32-25(21-35-18-23-16-24(20-35)27-8-5-9-30(38)36(27)19-23)17-29(37)31(39)28(32)22-34-12-10-33(11-13-34)14-15-40-26-6-3-2-4-7-26/h2-9,17,23-24,39H,10-16,18-22H2,1H3/t23-,24?/m1/s1
• InChIKey: UUHCCWBRDQMOPB-MIHMCVIASA-N
• XLogP: 2.07
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)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 (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131665288) is (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)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 (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)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 (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2CC3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2)CC1.

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

The InChIKey is UUHCCWBRDQMOPB-MIHMCVIASA-N. The full InChI is InChI=1S/C31H39N5O4/c1-32-25(21-35-18-23-16-24(20-35)27-8-5-9-30(38)36(27)19-23)17-29(37)31(39)28(32)22-34-12-10-33(11-13-34)14-15-40-26-6-3-2-4-7-26/h2-9,17,23-24,39H,10-16,18-22H2,1H3/t23-,24?/m1/s1.

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

(9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)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 545.68 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(2-phenoxyethyl)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 131665288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).