1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C26H33N5O — CID 59463610

IUPAC1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1CCN(C2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C26H33N5O/c32-26(31-9-7-30(8-10-31)25-12-19-1-2-22(25)11-19)17-29-6-5-21-13-20(3-4-23(21)16-29)24-14-27-18-28-15-24/h3-4,13-15,18-19,22,25H,1-2,5-12,16-17H2/t19-,22+,25?/m1/s1
InChIKeyXPOPXONOAZTFER-TUCIMNAFSA-N
MW431.58 g/mol
LogP2.83
Rot. Bonds4

About 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 59463610) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID59463610
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1CCN(C2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C26H33N5O/c32-26(31-9-7-30(8-10-31)25-12-19-1-2-22(25)11-19)17-29-6-5-21-13-20(3-4-23(21)16-29)24-14-27-18-28-15-24/h3-4,13-15,18-19,22,25H,1-2,5-12,16-17H2/t19-,22+,25?/m1/s1
InChIKeyXPOPXONOAZTFER-TUCIMNAFSA-N
XLogP2.83
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57462227
1-[(4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 67092831
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57421076
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420968

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 59463610) is 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1CCN(C2C[C@@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is XPOPXONOAZTFER-TUCIMNAFSA-N. The full InChI is InChI=1S/C26H33N5O/c32-26(31-9-7-30(8-10-31)25-12-19-1-2-22(25)11-19)17-29-6-5-21-13-20(3-4-23(21)16-29)24-14-27-18-28-15-24/h3-4,13-15,18-19,22,25H,1-2,5-12,16-17H2/t19-,22+,25?/m1/s1.
What are the key properties of 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 431.58 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 59463610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).