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

C25H31N5O — CID 67092831

IUPAC1-[(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
SMILESO=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1C[C@@H]2CC1CN2C1CCCC1
InChIInChI=1S/C25H31N5O/c31-25(30-15-23-10-24(30)14-29(23)22-3-1-2-4-22)16-28-8-7-19-9-18(5-6-20(19)13-28)21-11-26-17-27-12-21/h5-6,9,11-12,17,22-24H,1-4,7-8,10,13-16H2/t23-,24?/m0/s1
InChIKeyVLOZSJOHTZUCPM-UXMRNZNESA-N
MW417.56 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 67092831) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID67092831
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-[(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
SMILESO=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1C[C@@H]2CC1CN2C1CCCC1
InChIInChI=1S/C25H31N5O/c31-25(30-15-23-10-24(30)14-29(23)22-3-1-2-4-22)16-28-8-7-19-9-18(5-6-20(19)13-28)21-11-26-17-27-12-21/h5-6,9,11-12,17,22-24H,1-4,7-8,10,13-16H2/t23-,24?/m0/s1
InChIKeyVLOZSJOHTZUCPM-UXMRNZNESA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[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
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-(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-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
CID 143540929
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420968
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421017
2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57421076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1C[C@@H]2CC1CN2C1CCCC1.
What is the InChIKey of 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?
The InChIKey is VLOZSJOHTZUCPM-UXMRNZNESA-N. The full InChI is InChI=1S/C25H31N5O/c31-25(30-15-23-10-24(30)14-29(23)22-3-1-2-4-22)16-28-8-7-19-9-18(5-6-20(19)13-28)21-11-26-17-27-12-21/h5-6,9,11-12,17,22-24H,1-4,7-8,10,13-16H2/t23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67092831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).