1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea

C25H28N4O3 — CID 55799147

About 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea

1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea (PubChem CID 55799147) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
• PubChem CID: 55799147
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
• SMILES: COc1ccc(C(O)CNC(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)cc1
• InChI: InChI=1S/C25H28N4O3/c1-32-22-9-7-20(8-10-22)23(30)16-28-25(31)27-15-18-6-11-24(26-14-18)29-13-12-19-4-2-3-5-21(19)17-29/h2-11,14,23,30H,12-13,15-17H2,1H3,(H2,27,28,31)
• InChIKey: FPDWECATFPENKR-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea?

The IUPAC name of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea (CID 55799147) is 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea.

What is the SMILES notation for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea?

The canonical SMILES for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea is COc1ccc(C(O)CNC(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)cc1.

What is the InChIKey of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea?

The InChIKey is FPDWECATFPENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-22-9-7-20(8-10-22)23(30)16-28-25(31)27-15-18-6-11-24(26-14-18)29-13-12-19-4-2-3-5-21(19)17-29/h2-11,14,23,30H,12-13,15-17H2,1H3,(H2,27,28,31).

What are the key properties of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea?

1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 432.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 55799147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).