1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one

C28H36N4O3 — CID 155464202

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one (PubChem CID 155464202) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
• PubChem CID: 155464202
• Molecular Formula: C28H36N4O3
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
• SMILES: O=C1N(Cc2ccc(N3C4CCC3COC4)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C28H36N4O3/c33-27(17-29-12-11-22-3-1-2-4-23(22)16-29)18-31-14-13-30(28(31)34)15-21-5-7-24(8-6-21)32-25-9-10-26(32)20-35-19-25/h1-8,25-27,33H,9-20H2/t25?,26?,27-/m1/s1
• InChIKey: HSBXMFXDSDVFOH-WZDPVOGJSA-N
• XLogP: 2.71
• TPSA: 59.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one (CID 155464202) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one.

What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one is O=C1N(Cc2ccc(N3C4CCC3COC4)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

The InChIKey is HSBXMFXDSDVFOH-WZDPVOGJSA-N. The full InChI is InChI=1S/C28H36N4O3/c33-27(17-29-12-11-22-3-1-2-4-23(22)16-29)18-31-14-13-30(28(31)34)15-21-5-7-24(8-6-21)32-25-9-10-26(32)20-35-19-25/h1-8,25-27,33H,9-20H2/t25?,26?,27-/m1/s1.

What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one has a molecular weight of 476.62 g/mol, XLogP of 2.71, 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-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 155464202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).