[(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C30H37BrN2O4 — CID 23986437

About [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 23986437) has the molecular formula C30H37BrN2O4 and a molecular weight of 569.54 g/mol. Its IUPAC name is [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 23986437
• Molecular Formula: C30H37BrN2O4
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.19
• IUPAC Name: [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C30H37BrN2O4/c31-26-10-8-24(9-11-26)25-18-28(37-29(19-25)36-21-23-6-4-22(20-34)5-7-23)30(35)33-16-12-27(13-17-33)32-14-2-1-3-15-32/h4-11,18,25,27,29,34H,1-3,12-17,19-21H2/t25-,29+/m1/s1
• InChIKey: CAFBMBHCBZZUET-IRPSRAIASA-N
• XLogP: 5.35
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 23986437) is [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCC(N2CCCCC2)CC1.

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

The InChIKey is CAFBMBHCBZZUET-IRPSRAIASA-N. The full InChI is InChI=1S/C30H37BrN2O4/c31-26-10-8-24(9-11-26)25-18-28(37-29(19-25)36-21-23-6-4-22(20-34)5-7-23)30(35)33-16-12-27(13-17-33)32-14-2-1-3-15-32/h4-11,18,25,27,29,34H,1-3,12-17,19-21H2/t25-,29+/m1/s1.

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

[(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 569.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 23986437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).