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

C28H32N4O4 — CID 131665272

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

(9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131665272) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 131665272
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1cc(CN2CC3C[C@H](C2)Cn2c3cccc2=O)oc(CN2CCN(c3ccccc3)CC2)c1O
• InChI: InChI=1S/C28H32N4O4/c33-25-14-23(18-30-15-20-13-21(17-30)24-7-4-8-27(34)32(24)16-20)36-26(28(25)35)19-29-9-11-31(12-10-29)22-5-2-1-3-6-22/h1-8,14,20-21,35H,9-13,15-19H2/t20-,21?/m1/s1
• InChIKey: YQFGMWJPCOERGA-VQCQRNETSA-N
• XLogP: 2.45
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131665272) is (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]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-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(CN2CC3C[C@H](C2)Cn2c3cccc2=O)oc(CN2CCN(c3ccccc3)CC2)c1O.

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

The InChIKey is YQFGMWJPCOERGA-VQCQRNETSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-25-14-23(18-30-15-20-13-21(17-30)24-7-4-8-27(34)32(24)16-20)36-26(28(25)35)19-29-9-11-31(12-10-29)22-5-2-1-3-6-22/h1-8,14,20-21,35H,9-13,15-19H2/t20-,21?/m1/s1.

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

(9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 488.59 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131665272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).