3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C32H39N3O3 — CID 139825508

IUPAC3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2ccccc2OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)CC1
InChIInChI=1S/C32H39N3O3/c1-33-18-20-35(21-19-33)32(37)13-12-27-7-4-5-9-31(27)38-24-30(36)23-34-16-14-26(15-17-34)29-11-10-25-6-2-3-8-28(25)22-29/h2-13,22,26,30,36H,14-21,23-24H2,1H3
InChIKeyCNHXQTBUUYZNJJ-UHFFFAOYSA-N
MW513.68 g/mol
LogP4.25
Rot. Bonds8

About 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 139825508) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID139825508
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2ccccc2OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)CC1
InChIInChI=1S/C32H39N3O3/c1-33-18-20-35(21-19-33)32(37)13-12-27-7-4-5-9-31(27)38-24-30(36)23-34-16-14-26(15-17-34)29-11-10-25-6-2-3-8-28(25)22-29/h2-13,22,26,30,36H,14-21,23-24H2,1H3
InChIKeyCNHXQTBUUYZNJJ-UHFFFAOYSA-N
XLogP4.25
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524
[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825502
(E)-3-[2-[2-hydroxy-3-(4-hydroxy-4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825456
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
CID 18446034
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825543

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 139825508) is 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)C=Cc2ccccc2OCC(O)CN2CCC(c3ccc4ccccc4c3)CC2)CC1.
What is the InChIKey of 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is CNHXQTBUUYZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-33-18-20-35(21-19-33)32(37)13-12-27-7-4-5-9-31(27)38-24-30(36)23-34-16-14-26(15-17-34)29-11-10-25-6-2-3-8-28(25)22-29/h2-13,22,26,30,36H,14-21,23-24H2,1H3.
What are the key properties of 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 513.68 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 139825508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).