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

C27H35N5O3 — CID 139520006

IUPAC1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESCC(=O)N1CCC(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)C1
InChIInChI=1S/C27H35N5O3/c1-20(33)30-11-9-24(16-30)22-6-7-25(28-14-22)17-31-12-13-32(27(31)35)19-26(34)18-29-10-8-21-4-2-3-5-23(21)15-29/h2-7,14,24,26,34H,8-13,15-19H2,1H3/t24?,26-/m1/s1
InChIKeyDZAHBHUHKUQFCG-JUERFOTFSA-N
MW477.61 g/mol
LogP2.07
Rot. Bonds7

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

1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139520006) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139520006
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESCC(=O)N1CCC(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)C1
InChIInChI=1S/C27H35N5O3/c1-20(33)30-11-9-24(16-30)22-6-7-25(28-14-22)17-31-12-13-32(27(31)35)19-26(34)18-29-10-8-21-4-2-3-5-23(21)15-29/h2-7,14,24,26,34H,8-13,15-19H2,1H3/t24?,26-/m1/s1
InChIKeyDZAHBHUHKUQFCG-JUERFOTFSA-N
XLogP2.07
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 56
CID 139527077
US11365205, Example 77
CID 139527166
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
US11365205, Example 35
CID 139511258
1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
CID 139511544
US11365205, Example 35a
CID 139511625

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139520006) is 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is CC(=O)N1CCC(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)C1.
What is the InChIKey of 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is DZAHBHUHKUQFCG-JUERFOTFSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20(33)30-11-9-24(16-30)22-6-7-25(28-14-22)17-31-12-13-32(27(31)35)19-26(34)18-29-10-8-21-4-2-3-5-23(21)15-29/h2-7,14,24,26,34H,8-13,15-19H2,1H3/t24?,26-/m1/s1.
What are the key properties of 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 477.61 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-acetylpyrrolidin-3-yl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139520006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).