5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C33H39N5O5 — CID 171550180

About 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 171550180) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 171550180
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: CCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2NCc2ccc3c(c2C)CCN(CCOCCO)C3)n1
• InChI: InChI=1S/C33H39N5O5/c1-4-43-32-28(33(40)41)20-35-38(32)30-10-6-9-29(36-30)27-8-5-7-22(2)31(27)34-19-24-11-12-25-21-37(15-17-42-18-16-39)14-13-26(25)23(24)3/h5-12,20,34,39H,4,13-19,21H2,1-3H3,(H,40,41)
• InChIKey: APCXTOQCUCHTQC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 121.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 171550180) is 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2NCc2ccc3c(c2C)CCN(CCOCCO)C3)n1.

What is the InChIKey of 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is APCXTOQCUCHTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-4-43-32-28(33(40)41)20-35-38(32)30-10-6-9-29(36-30)27-8-5-7-22(2)31(27)34-19-24-11-12-25-21-37(15-17-42-18-16-39)14-13-26(25)23(24)3/h5-12,20,34,39H,4,13-19,21H2,1-3H3,(H,40,41).

What are the key properties of 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 585.71 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 171550180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).