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

C27H31N5O3 — CID 139519931

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139519931) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one
• PubChem CID: 139519931
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one
• SMILES: COc1cc(-c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)ccn1
• InChI: InChI=1S/C27H31N5O3/c1-35-26-14-21(8-10-28-26)22-6-7-24(29-15-22)17-31-12-13-32(27(31)34)19-25(33)18-30-11-9-20-4-2-3-5-23(20)16-30/h2-8,10,14-15,25,33H,9,11-13,16-19H2,1H3/t25-/m1/s1
• InChIKey: QUCDTSOCSVJADS-RUZDIDTESA-N
• XLogP: 2.81
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one?

The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one (CID 139519931) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one?

The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one is COc1cc(-c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)ccn1.

What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one?

The InChIKey is QUCDTSOCSVJADS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N5O3/c1-35-26-14-21(8-10-28-26)22-6-7-24(29-15-22)17-31-12-13-32(27(31)34)19-25(33)18-30-11-9-20-4-2-3-5-23(20)16-30/h2-8,10,14-15,25,33H,9,11-13,16-19H2,1H3/t25-/m1/s1.

What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one?

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 473.58 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139519931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).