3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one

C29H38N2O4 — CID 69416898

IUPAC3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3(O)CCN(C=CC(=O)c4cccc(C)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38N2O4/c1-22-4-3-5-25(20-22)27(32)12-17-30-18-13-29(34,14-19-30)28(33)21-31-15-10-24(11-16-31)23-6-8-26(35-2)9-7-23/h3-9,12,17,20,24,28,33-34H,10-11,13-16,18-19,21H2,1-2H3
InChIKeyRLFJMQBDCBUEFX-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.77
Rot. Bonds8

About 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one

3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 69416898) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one
PubChem CID69416898
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3(O)CCN(C=CC(=O)c4cccc(C)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38N2O4/c1-22-4-3-5-25(20-22)27(32)12-17-30-18-13-29(34,14-19-30)28(33)21-31-15-10-24(11-16-31)23-6-8-26(35-2)9-7-23/h3-9,12,17,20,24,28,33-34H,10-11,13-16,18-19,21H2,1-2H3
InChIKeyRLFJMQBDCBUEFX-UHFFFAOYSA-N
XLogP3.77
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69416458
1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 69405819
1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 69407253
1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 69415912
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10955405
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one
CID 46227283
2-[4-(4-methoxyphenyl)piperidin-1-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 143576498
N-[2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 95301942
1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111106170
N-(3,5-dimethoxyphenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
CID 58950808
1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol
CID 22599941
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 71783046

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one (CID 69416898) is 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one is COc1ccc(C2CCN(CC(O)C3(O)CCN(C=CC(=O)c4cccc(C)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is RLFJMQBDCBUEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-22-4-3-5-25(20-22)27(32)12-17-30-18-13-29(34,14-19-30)28(33)21-31-15-10-24(11-16-31)23-6-8-26(35-2)9-7-23/h3-9,12,17,20,24,28,33-34H,10-11,13-16,18-19,21H2,1-2H3.
What are the key properties of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one?
3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 478.63 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 69416898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).