1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone

C26H37N7O3 — CID 139519960

IUPAC1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3O)cn2)CC1
InChIInChI=1S/C26H37N7O3/c1-20(34)30-8-10-31(11-9-30)25-15-27-23(14-28-25)17-32-12-13-33(26(32)36)19-24(35)18-29-7-6-21-4-2-3-5-22(21)16-29/h2-5,14-15,24,26,35-36H,6-13,16-19H2,1H3/t24-,26?/m1/s1
InChIKeyKYEZNNPAPDTEPC-RMVMEJTISA-N
MW495.63 g/mol
LogP-0.04
Rot. Bonds7

About 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 139519960) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone
PubChem CID139519960
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3O)cn2)CC1
InChIInChI=1S/C26H37N7O3/c1-20(34)30-8-10-31(11-9-30)25-15-27-23(14-28-25)17-32-12-13-33(26(32)36)19-24(35)18-29-7-6-21-4-2-3-5-22(21)16-29/h2-5,14-15,24,26,35-36H,6-13,16-19H2,1H3/t24-,26?/m1/s1
InChIKeyKYEZNNPAPDTEPC-RMVMEJTISA-N
XLogP-0.04
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol
CID 157334540
1-[[5-(4-acetyl-2-methylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 174234048
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate
CID 142428363
2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 174234042
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one
CID 139519990
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
1-[3-[[6-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]methyl]azetidin-1-yl]ethanone
CID 147540213
1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 155464208
2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 107373295
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-morpholin-4-yl-2-pyridinyl)methyl]imidazolidin-2-one
CID 174234040
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-propan-2-yl-2-pyridinyl)methyl]imidazolidin-2-one
CID 139526842

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone (CID 139519960) is 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3O)cn2)CC1.
What is the InChIKey of 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is KYEZNNPAPDTEPC-RMVMEJTISA-N. The full InChI is InChI=1S/C26H37N7O3/c1-20(34)30-8-10-31(11-9-30)25-15-27-23(14-28-25)17-32-12-13-33(26(32)36)19-24(35)18-29-7-6-21-4-2-3-5-22(21)16-29/h2-5,14-15,24,26,35-36H,6-13,16-19H2,1H3/t24-,26?/m1/s1.
What are the key properties of 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 495.63 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxyimidazolidin-1-yl]methyl]pyrazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 139519960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).