1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

C27H35FN6O3 — CID 139519909

IUPAC1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESCC(=O)N1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5cccc(F)c5C4)C3=O)nc2)CC1
InChIInChI=1S/C27H35FN6O3/c1-20(35)31-9-11-32(12-10-31)23-6-5-22(29-15-23)16-33-13-14-34(27(33)37)18-24(36)17-30-8-7-21-3-2-4-26(28)25(21)19-30/h2-6,15,24,36H,7-14,16-19H2,1H3
InChIKeyLPUVWSQVJQEKNE-UHFFFAOYSA-N
MW510.61 g/mol
LogP1.55
Rot. Bonds7

About 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139519909) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139519909
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESCC(=O)N1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5cccc(F)c5C4)C3=O)nc2)CC1
InChIInChI=1S/C27H35FN6O3/c1-20(35)31-9-11-32(12-10-31)23-6-5-22(29-15-23)16-33-13-14-34(27(33)37)18-24(36)17-30-8-7-21-3-2-4-26(28)25(21)19-30/h2-6,15,24,36H,7-14,16-19H2,1H3
InChIKeyLPUVWSQVJQEKNE-UHFFFAOYSA-N
XLogP1.55
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one with MolForge

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Related Compounds

1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(quinolin-8-yl)piperazin-2-one
CID 76684521
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(5-morpholinopyridin-3-yl)piperazin-2-one
CID 76684525
US11685729, Example 32
CID 139330297
US11365205, Example 98
CID 139512959
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 77
CID 139527166
US11365205, Example 58
CID 149212262
1-[[6-(3,3-difluoro-8-azabicyclo[3.2.1]octan-8-yl)pyridin-3-yl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 155464635
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one
CID 166637170
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 76684726
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 76684825

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139519909) is 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is CC(=O)N1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5cccc(F)c5C4)C3=O)nc2)CC1.
What is the InChIKey of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is LPUVWSQVJQEKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-20(35)31-9-11-32(12-10-31)23-6-5-22(29-15-23)16-33-13-14-34(27(33)37)18-24(36)17-30-8-7-21-3-2-4-26(28)25(21)19-30/h2-6,15,24,36H,7-14,16-19H2,1H3.
What are the key properties of 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 510.61 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139519909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).