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

C26H35N5O2 — CID 143540793

IUPAC2-[[2-[(3S)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]oxiran-2-yl]methyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1CN(C2(CN3CCc4cc(-c5cncnc5)ccc4C3)CO2)CCN1C1CCOCC1
InChIInChI=1S/C26H35N5O2/c1-20-15-30(8-9-31(20)25-5-10-32-11-6-25)26(18-33-26)17-29-7-4-22-12-21(2-3-23(22)16-29)24-13-27-19-28-14-24/h2-3,12-14,19-20,25H,4-11,15-18H2,1H3/t20-,26?/m0/s1
InChIKeyFAPOMKOOWPXQPF-DQUNLGLBSA-N
MW449.60 g/mol
LogP2.41
Rot. Bonds5

About 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

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 (PubChem CID 143540793) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-[(3S)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]oxiran-2-yl]methyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
PubChem CID143540793
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-[[2-[(3S)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]oxiran-2-yl]methyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1CN(C2(CN3CCc4cc(-c5cncnc5)ccc4C3)CO2)CCN1C1CCOCC1
InChIInChI=1S/C26H35N5O2/c1-20-15-30(8-9-31(20)25-5-10-32-11-6-25)26(18-33-26)17-29-7-4-22-12-21(2-3-23(22)16-29)24-13-27-19-28-14-24/h2-3,12-14,19-20,25H,4-11,15-18H2,1H3/t20-,26?/m0/s1
InChIKeyFAPOMKOOWPXQPF-DQUNLGLBSA-N
XLogP2.41
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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
6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
CID 145426040
4-methyl-7-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]-2,3-dihydrochromen-4-ol
CID 175611755
[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
2-[2-(2-methylpyrrolidin-1-yl)ethyl]-6-pyrimidin-5-ylquinoline
CID 67104660
1-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline
CID 121385714
4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline
CID 143540713
1-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
CID 68929304
4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 171145074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C2(CN3CCc4cc(-c5cncnc5)ccc4C3)CO2)CCN1C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is FAPOMKOOWPXQPF-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-20-15-30(8-9-31(20)25-5-10-32-11-6-25)26(18-33-26)17-29-7-4-22-12-21(2-3-23(22)16-29)24-13-27-19-28-14-24/h2-3,12-14,19-20,25H,4-11,15-18H2,1H3/t20-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.60 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143540793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).