[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

C21H29BrN2O4 — CID 44511242

IUPAC[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCCCCO)O2)CC1
InChIInChI=1S/C21H29BrN2O4/c1-23-8-10-24(11-9-23)21(26)19-14-17(16-4-6-18(22)7-5-16)15-20(28-19)27-13-3-2-12-25/h4-7,14,17,20,25H,2-3,8-13,15H2,1H3/t17-,20+/m1/s1
InChIKeyOVYFWPQKJLRJHK-XLIONFOSSA-N
MW453.38 g/mol
LogP2.73
Rot. Bonds7

About [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 44511242) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID44511242
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Name[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCCCCO)O2)CC1
InChIInChI=1S/C21H29BrN2O4/c1-23-8-10-24(11-9-23)21(26)19-14-17(16-4-6-18(22)7-5-16)15-20(28-19)27-13-3-2-12-25/h4-7,14,17,20,25H,2-3,8-13,15H2,1H3/t17-,20+/m1/s1
InChIKeyOVYFWPQKJLRJHK-XLIONFOSSA-N
XLogP2.73
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 44511242) is [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCCCCO)O2)CC1.
What is the InChIKey of [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OVYFWPQKJLRJHK-XLIONFOSSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-23-8-10-24(11-9-23)21(26)19-14-17(16-4-6-18(22)7-5-16)15-20(28-19)27-13-3-2-12-25/h4-7,14,17,20,25H,2-3,8-13,15H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 453.38 g/mol, XLogP of 2.73, 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-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 44511242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).