2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C27H32N4O2 — CID 86877015

IUPAC2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCC(c2ccnn2CCO)CC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C27H32N4O2/c32-17-16-31-26(10-13-28-31)22-11-14-29(15-12-22)20-27(33)30-18-23-8-4-5-9-24(23)25(19-30)21-6-2-1-3-7-21/h1-10,13,22,25,32H,11-12,14-20H2
InChIKeyGSQGRYWNFPRFIN-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.23
Rot. Bonds6

About 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86877015) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86877015
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCC(c2ccnn2CCO)CC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C27H32N4O2/c32-17-16-31-26(10-13-28-31)22-11-14-29(15-12-22)20-27(33)30-18-23-8-4-5-9-24(23)25(19-30)21-6-2-1-3-7-21/h1-10,13,22,25,32H,11-12,14-20H2
InChIKeyGSQGRYWNFPRFIN-UHFFFAOYSA-N
XLogP3.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
4-[2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 126777694
1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894386
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 136577708
(2R)-2-hydroxy-1-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-phenylethanone
CID 97334827
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86895046
methyl 3-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propanoate
CID 110913158
2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86877015) is 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCC(c2ccnn2CCO)CC1)N1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GSQGRYWNFPRFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-17-16-31-26(10-13-28-31)22-11-14-29(15-12-22)20-27(33)30-18-23-8-4-5-9-24(23)25(19-30)21-6-2-1-3-7-21/h1-10,13,22,25,32H,11-12,14-20H2.
What are the key properties of 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 444.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86877015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).