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

C25H33N5O4S — CID 139526840

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one (PubChem CID 139526840) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one
• PubChem CID: 139526840
• Molecular Formula: C25H33N5O4S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.23
• IUPAC Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one
• SMILES: O=C1N(Cc2ccc(S(=O)(=O)N3CCCC3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C25H33N5O4S/c31-23(18-27-12-9-20-5-1-2-6-21(20)16-27)19-29-14-13-28(25(29)32)17-22-7-8-24(15-26-22)35(33,34)30-10-3-4-11-30/h1-2,5-8,15,23,31H,3-4,9-14,16-19H2/t23-/m1/s1
• InChIKey: FILYWHWELPBJFG-HSZRJFAPSA-N
• XLogP: 1.52
• TPSA: 97.29 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	499.64
LogP ≤ 5	1.52
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-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one?

The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one (CID 139526840) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-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-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one?

The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one is O=C1N(Cc2ccc(S(=O)(=O)N3CCCC3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1.

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

The InChIKey is FILYWHWELPBJFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N5O4S/c31-23(18-27-12-9-20-5-1-2-6-21(20)16-27)19-29-14-13-28(25(29)32)17-22-7-8-24(15-26-22)35(33,34)30-10-3-4-11-30/h1-2,5-8,15,23,31H,3-4,9-14,16-19H2/t23-/m1/s1.

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one has a molecular weight of 499.64 g/mol, XLogP of 1.52, 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-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methyl]imidazolidin-2-one is sourced from PubChem (CID 139526840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).