2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate

C27H35F3N6O4 — CID 130273751

About 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate

2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate (PubChem CID 130273751) has the molecular formula C27H35F3N6O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate
• PubChem CID: 130273751
• Molecular Formula: C27H35F3N6O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate
• SMILES: CCCCNC(=O)N1CCc2c(cccc2NCC(=O)N(CCOC(=O)NC)Cc2ncccc2C(F)(F)F)C1
• InChI: InChI=1S/C27H35F3N6O4/c1-3-4-11-33-25(38)36-13-10-20-19(17-36)7-5-9-22(20)34-16-24(37)35(14-15-40-26(39)31-2)18-23-21(27(28,29)30)8-6-12-32-23/h5-9,12,34H,3-4,10-11,13-18H2,1-2H3,(H,31,39)(H,33,38)
• InChIKey: QTCBVXAJSODMBW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate?

The IUPAC name of 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate (CID 130273751) is 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate?

The canonical SMILES for 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate is CCCCNC(=O)N1CCc2c(cccc2NCC(=O)N(CCOC(=O)NC)Cc2ncccc2C(F)(F)F)C1.

What is the InChIKey of 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate?

The InChIKey is QTCBVXAJSODMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O4/c1-3-4-11-33-25(38)36-13-10-20-19(17-36)7-5-9-22(20)34-16-24(37)35(14-15-40-26(39)31-2)18-23-21(27(28,29)30)8-6-12-32-23/h5-9,12,34H,3-4,10-11,13-18H2,1-2H3,(H,31,39)(H,33,38).

What are the key properties of 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate?

2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate has a molecular weight of 564.61 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 130273751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).