2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one

C24H28N2O3 — CID 45184745

IUPAC2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one
SMILESCOc1cccc(CC2(CO)CCCN(Cc3cc(=O)c4ccccc4[nH]3)C2)c1
InChIInChI=1S/C24H28N2O3/c1-29-20-7-4-6-18(12-20)14-24(17-27)10-5-11-26(16-24)15-19-13-23(28)21-8-2-3-9-22(21)25-19/h2-4,6-9,12-13,27H,5,10-11,14-17H2,1H3,(H,25,28)
InChIKeyZHTMNCMSWUCOJF-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.35
Rot. Bonds6

About 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one

2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 45184745) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID45184745
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one
SMILESCOc1cccc(CC2(CO)CCCN(Cc3cc(=O)c4ccccc4[nH]3)C2)c1
InChIInChI=1S/C24H28N2O3/c1-29-20-7-4-6-18(12-20)14-24(17-27)10-5-11-26(16-24)15-19-13-23(28)21-8-2-3-9-22(21)25-19/h2-4,6-9,12-13,27H,5,10-11,14-17H2,1H3,(H,25,28)
InChIKeyZHTMNCMSWUCOJF-UHFFFAOYSA-N
XLogP3.35
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one with MolForge

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Related Compounds

[1-[(3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45196442
[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42591966
2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 25278692
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
2-[(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methyl]-1H-quinolin-4-one;dihydrochloride
CID 154911255
[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42215033
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
[1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 74810640
[(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25309995
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one (CID 45184745) is 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one is COc1cccc(CC2(CO)CCCN(Cc3cc(=O)c4ccccc4[nH]3)C2)c1.
What is the InChIKey of 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is ZHTMNCMSWUCOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-29-20-7-4-6-18(12-20)14-24(17-27)10-5-11-26(16-24)15-19-13-23(28)21-8-2-3-9-22(21)25-19/h2-4,6-9,12-13,27H,5,10-11,14-17H2,1H3,(H,25,28).
What are the key properties of 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one?
2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 392.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 45184745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).