1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea

C26H34N4O4 — CID 55601118

About 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea

1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea (PubChem CID 55601118) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
• PubChem CID: 55601118
• Molecular Formula: C26H34N4O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.26
• IUPAC Name: 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CN1CCCCC1CNC(=O)Nc1ccccc1)CC2
• InChI: InChI=1S/C26H34N4O4/c1-33-23-14-19-11-13-30(17-20(19)15-24(23)34-2)25(31)18-29-12-7-6-10-22(29)16-27-26(32)28-21-8-4-3-5-9-21/h3-5,8-9,14-15,22H,6-7,10-13,16-18H2,1-2H3,(H2,27,28,32)
• InChIKey: RWBBEDMVOBXFIS-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?

The IUPAC name of 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea (CID 55601118) is 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea is COc1cc2c(cc1OC)CN(C(=O)CN1CCCCC1CNC(=O)Nc1ccccc1)CC2.

What is the InChIKey of 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?

The InChIKey is RWBBEDMVOBXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-33-23-14-19-11-13-30(17-20(19)15-24(23)34-2)25(31)18-29-12-7-6-10-22(29)16-27-26(32)28-21-8-4-3-5-9-21/h3-5,8-9,14-15,22H,6-7,10-13,16-18H2,1-2H3,(H2,27,28,32).

What are the key properties of 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?

1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea has a molecular weight of 466.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 55601118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).