2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol

C24H29N3O2 — CID 45238989

IUPAC2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cccc(CN2CCN(Cc3cccc4cnccc34)CC2CCO)c1
InChIInChI=1S/C24H29N3O2/c1-29-23-7-2-4-19(14-23)16-27-12-11-26(18-22(27)9-13-28)17-21-6-3-5-20-15-25-10-8-24(20)21/h2-8,10,14-15,22,28H,9,11-13,16-18H2,1H3
InChIKeyZJHWCVJMSCDXSC-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45238989) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45238989
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cccc(CN2CCN(Cc3cccc4cnccc34)CC2CCO)c1
InChIInChI=1S/C24H29N3O2/c1-29-23-7-2-4-19(14-23)16-27-12-11-26(18-22(27)9-13-28)17-21-6-3-5-20-15-25-10-8-24(20)21/h2-8,10,14-15,22,28H,9,11-13,16-18H2,1H3
InChIKeyZJHWCVJMSCDXSC-UHFFFAOYSA-N
XLogP3.31
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98570930
2-[4-[(2-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45195244
2-[(2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51908768
2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45228508
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51902765
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
CID 29021868
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 45228799
2-[(2R)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51902403
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29151767
2-[1-[(3-methoxyphenyl)methyl]-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl]ethanol
CID 45206179
2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 30675412
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692

Frequently Asked Questions

What is the IUPAC name of 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45238989) is 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1cccc(CN2CCN(Cc3cccc4cnccc34)CC2CCO)c1.
What is the InChIKey of 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is ZJHWCVJMSCDXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-29-23-7-2-4-19(14-23)16-27-12-11-26(18-22(27)9-13-28)17-21-6-3-5-20-15-25-10-8-24(20)21/h2-8,10,14-15,22,28H,9,11-13,16-18H2,1H3.
What are the key properties of 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 391.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45238989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).