[(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

C32H34N2O4 — CID 23846990

About [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

[(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23846990) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 23846990
• Molecular Formula: C32H34N2O4
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.25
• IUPAC Name: [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2=C[C@@H](c3ccc4c(c3)Cc3ccccc3-4)C[C@@H](OCc3ccc(CO)cc3)O2)CC1
• InChI: InChI=1S/C32H34N2O4/c1-33-12-14-34(15-13-33)32(36)30-18-26(19-31(38-30)37-21-23-8-6-22(20-35)7-9-23)24-10-11-29-27(16-24)17-25-4-2-3-5-28(25)29/h2-11,16,18,26,31,35H,12-15,17,19-21H2,1H3/t26-,31+/m1/s1
• InChIKey: RJYXZIKRUBCIFP-NEEKEDPPSA-N
• XLogP: 4.45
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 23846990) is [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2=C[C@@H](c3ccc4c(c3)Cc3ccccc3-4)C[C@@H](OCc3ccc(CO)cc3)O2)CC1.

What is the InChIKey of [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is RJYXZIKRUBCIFP-NEEKEDPPSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-33-12-14-34(15-13-33)32(36)30-18-26(19-31(38-30)37-21-23-8-6-22(20-35)7-9-23)24-10-11-29-27(16-24)17-25-4-2-3-5-28(25)29/h2-11,16,18,26,31,35H,12-15,17,19-21H2,1H3/t26-,31+/m1/s1.

What are the key properties of [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?

[(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 510.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23846990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).