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

C26H32FN5O3 — CID 139526855

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CC[C@@H](F)C1
InChIInChI=1S/C26H32FN5O3/c27-22-8-10-30(15-22)25(34)20-5-6-23(28-13-20)16-31-11-12-32(26(31)35)18-24(33)17-29-9-7-19-3-1-2-4-21(19)14-29/h1-6,13,22,24,33H,7-12,14-18H2/t22-,24-/m1/s1
InChIKeyJAQUJSJEKOIKMG-ISKFKSNPSA-N
MW481.57 g/mol
LogP1.92
Rot. Bonds7

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139526855) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139526855
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CC[C@@H](F)C1
InChIInChI=1S/C26H32FN5O3/c27-22-8-10-30(15-22)25(34)20-5-6-23(28-13-20)16-31-11-12-32(26(31)35)18-24(33)17-29-9-7-19-3-1-2-4-21(19)14-29/h1-6,13,22,24,33H,7-12,14-18H2/t22-,24-/m1/s1
InChIKeyJAQUJSJEKOIKMG-ISKFKSNPSA-N
XLogP1.92
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)picolinamide
CID 76903263
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide
CID 76903264
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 117685721
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 40
CID 139526962
US11365205, Example 56
CID 139527077
US11365205, Example 65
CID 139527159
US11365205, Example 77
CID 139527166
US11365205, Example 58
CID 149212262
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 117685845
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 117685850
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one (CID 139526855) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one is O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CC[C@@H](F)C1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is JAQUJSJEKOIKMG-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H32FN5O3/c27-22-8-10-30(15-22)25(34)20-5-6-23(28-13-20)16-31-11-12-32(26(31)35)18-24(33)17-29-9-7-19-3-1-2-4-21(19)14-29/h1-6,13,22,24,33H,7-12,14-18H2/t22-,24-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 481.57 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139526855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).