2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

C35H41Cl3N6O6 — CID 123537131

About 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123537131) has the molecular formula C35H41Cl3N6O6 and a molecular weight of 748.11 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123537131
• Molecular Formula: C35H41Cl3N6O6
• Molecular Weight: 748.11 g/mol
• Exact Mass: 746.22
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(NC(=O)C(Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc(C(C)O)ccc2cn1)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C35H41Cl3N6O6/c1-21(31(47)44-14-6-8-28(43-44)32(48)50-20-35(36,37)38)41-30(46)29(15-23-7-5-13-39-18-23)42-33(49)34(3,4)12-11-27-17-26-16-24(22(2)45)9-10-25(26)19-40-27/h5,7,9-13,16-19,21-22,28-29,43,45H,6,8,14-15,20H2,1-4H3,(H,41,46)(H,42,49)
• InChIKey: ZAOVSEWUVFQSHG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 162.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.11
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123537131) is 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(NC(=O)C(Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc(C(C)O)ccc2cn1)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is ZAOVSEWUVFQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl3N6O6/c1-21(31(47)44-14-6-8-28(43-44)32(48)50-20-35(36,37)38)41-30(46)29(15-23-7-5-13-39-18-23)42-33(49)34(3,4)12-11-27-17-26-16-24(22(2)45)9-10-25(26)19-40-27/h5,7,9-13,16-19,21-22,28-29,43,45H,6,8,14-15,20H2,1-4H3,(H,41,46)(H,42,49).

What are the key properties of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 748.11 g/mol, XLogP of 4.36, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123537131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).