1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C26H35N5O — CID 57462227

IUPAC1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1CCCC1N1CCN(C(=O)CN2CCc3cc(-c4cncnc4)ccc3C2)C[C@@H]1C
InChIInChI=1S/C26H35N5O/c1-19-4-3-5-25(19)31-11-10-30(15-20(31)2)26(32)17-29-9-8-22-12-21(6-7-23(22)16-29)24-13-27-18-28-14-24/h6-7,12-14,18-20,25H,3-5,8-11,15-17H2,1-2H3/t19?,20-,25?/m0/s1
InChIKeyPSNWPJFWUXFVKQ-CMAULLTDSA-N
MW433.60 g/mol
LogP3.22
Rot. Bonds4

About 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 57462227) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID57462227
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1CCCC1N1CCN(C(=O)CN2CCc3cc(-c4cncnc4)ccc3C2)C[C@@H]1C
InChIInChI=1S/C26H35N5O/c1-19-4-3-5-25(19)31-11-10-30(15-20(31)2)26(32)17-29-9-8-22-12-21(6-7-23(22)16-29)24-13-27-18-28-14-24/h6-7,12-14,18-20,25H,3-5,8-11,15-17H2,1-2H3/t19?,20-,25?/m0/s1
InChIKeyPSNWPJFWUXFVKQ-CMAULLTDSA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(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-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
2-[[2-[(3S)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]oxiran-2-yl]methyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 143540793
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 59463575
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-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-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 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) is 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1CCCC1N1CCN(C(=O)CN2CCc3cc(-c4cncnc4)ccc3C2)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PSNWPJFWUXFVKQ-CMAULLTDSA-N. The full InChI is InChI=1S/C26H35N5O/c1-19-4-3-5-25(19)31-11-10-30(15-20(31)2)26(32)17-29-9-8-22-12-21(6-7-23(22)16-29)24-13-27-18-28-14-24/h6-7,12-14,18-20,25H,3-5,8-11,15-17H2,1-2H3/t19?,20-,25?/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 433.60 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-(2-methylcyclopentyl)piperazin-1-yl]-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 57462227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).