4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H33N3O6 — CID 6668579

About 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 6668579) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 6668579
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H33N3O6/c1-20-27(29(35)32(30(20)2)24-6-4-3-5-7-24)23-16-25(28(34)31-12-14-36-15-13-31)38-26(17-23)37-19-22-10-8-21(18-33)9-11-22/h3-11,16,23,26,33H,12-15,17-19H2,1-2H3/t23-,26+/m1/s1
• InChIKey: WQVYEOOYOBCASG-BVAGGSTKSA-N
• XLogP: 2.77
• TPSA: 95.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 6668579) is 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is WQVYEOOYOBCASG-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-20-27(29(35)32(30(20)2)24-6-4-3-5-7-24)23-16-25(28(34)31-12-14-36-15-13-31)38-26(17-23)37-19-22-10-8-21(18-33)9-11-22/h3-11,16,23,26,33H,12-15,17-19H2,1-2H3/t23-,26+/m1/s1.

What are the key properties of 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 519.60 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6668579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).