1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

C28H37N5O3 — CID 139513000

IUPAC1-[[6-(1-acetylpiperidin-4-yl)-3-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)cn2)CC1
InChIInChI=1S/C28H37N5O3/c1-21(34)31-12-9-24(10-13-31)27-7-6-22(16-29-27)17-32-14-15-33(28(32)36)20-26(35)19-30-11-8-23-4-2-3-5-25(23)18-30/h2-7,16,24,26,35H,8-15,17-20H2,1H3/t26-/m1/s1
InChIKeyVLQUMXQISVRXIY-AREMUKBSSA-N
MW491.64 g/mol
LogP2.46
Rot. Bonds7

About 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139513000) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139513000
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1-[[6-(1-acetylpiperidin-4-yl)-3-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)cn2)CC1
InChIInChI=1S/C28H37N5O3/c1-21(34)31-12-9-24(10-13-31)27-7-6-22(16-29-27)17-32-14-15-33(28(32)36)20-26(35)19-30-11-8-23-4-2-3-5-25(23)18-30/h2-7,16,24,26,35H,8-15,17-20H2,1H3/t26-/m1/s1
InChIKeyVLQUMXQISVRXIY-AREMUKBSSA-N
XLogP2.46
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139513000) is 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[[6-(1-acetylpiperidin-4-yl)-3-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)cn2)CC1.
What is the InChIKey of 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is VLQUMXQISVRXIY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-21(34)31-12-9-24(10-13-31)27-7-6-22(16-29-27)17-32-14-15-33(28(32)36)20-26(35)19-30-11-8-23-4-2-3-5-25(23)18-30/h2-7,16,24,26,35H,8-15,17-20H2,1H3/t26-/m1/s1.
What are the key properties of 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 491.64 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1-acetylpiperidin-4-yl)-3-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139513000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).