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

C28H36N6O4 — CID 139527076

IUPAC1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1
InChIInChI=1S/C28H36N6O4/c1-21(35)31-10-12-32(13-11-31)27(37)23-6-7-25(29-16-23)18-33-14-15-34(28(33)38)20-26(36)19-30-9-8-22-4-2-3-5-24(22)17-30/h2-7,16,26,36H,8-15,17-20H2,1H3/t26-/m1/s1
InChIKeyMLWKLLNSKSSREI-AREMUKBSSA-N
MW520.63 g/mol
LogP1.04
Rot. Bonds7

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

1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139527076) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139527076
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1
InChIInChI=1S/C28H36N6O4/c1-21(35)31-10-12-32(13-11-31)27(37)23-6-7-25(29-16-23)18-33-14-15-34(28(33)38)20-26(36)19-30-9-8-22-4-2-3-5-24(22)17-30/h2-7,16,26,36H,8-15,17-20H2,1H3/t26-/m1/s1
InChIKeyMLWKLLNSKSSREI-AREMUKBSSA-N
XLogP1.04
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-(3-hydroxypropyl)-6-(2-isopropylphenyl)-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118874993
3-(3-hydroxypropyl)-5-isopentyl-6-(2-isopropylphenyl)-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118875025
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)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 117685862
[4-(6-Fluoro-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl][6-(3-methoxypyrrolidin-1-yl)pyridin-3-yl]methanone
CID 122615024
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 65
CID 139527159
US11365205, Example 58
CID 149212262

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139527076) is 1-[[5-(4-acetylpiperazine-1-carbonyl)-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-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is CC(=O)N1CCN(C(=O)c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1.
What is the InChIKey of 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is MLWKLLNSKSSREI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-21(35)31-10-12-32(13-11-31)27(37)23-6-7-25(29-16-23)18-33-14-15-34(28(33)38)20-26(36)19-30-9-8-22-4-2-3-5-24(22)17-30/h2-7,16,26,36H,8-15,17-20H2,1H3/t26-/m1/s1.
What are the key properties of 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 520.63 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139527076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).