2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C39H54Cl3N5O7 — CID 123409988

About 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123409988) has the molecular formula C39H54Cl3N5O7 and a molecular weight of 811.25 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123409988
• Molecular Formula: C39H54Cl3N5O7
• Molecular Weight: 811.25 g/mol
• Exact Mass: 809.31
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC=C(OC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C)C(C)(C)C=Cc1cc2cc(C(C)NC(=O)OC(C)(C)C)ccc2cn1
• InChI: InChI=1S/C39H54Cl3N5O7/c1-11-31(38(9,10)17-16-29-20-28-19-26(14-15-27(28)21-43-29)24(4)45-36(51)54-37(6,7)8)53-32(23(2)3)33(48)44-25(5)34(49)47-18-12-13-30(46-47)35(50)52-22-39(40,41)42/h11,14-17,19-21,23-25,30,32,46H,12-13,18,22H2,1-10H3,(H,44,48)(H,45,51)
• InChIKey: RYUMOJPQALWWHY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.25
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123409988) is 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC=C(OC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C)C(C)(C)C=Cc1cc2cc(C(C)NC(=O)OC(C)(C)C)ccc2cn1.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is RYUMOJPQALWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54Cl3N5O7/c1-11-31(38(9,10)17-16-29-20-28-19-26(14-15-27(28)21-43-29)24(4)45-36(51)54-37(6,7)8)53-32(23(2)3)33(48)44-25(5)34(49)47-18-12-13-30(46-47)35(50)52-22-39(40,41)42/h11,14-17,19-21,23-25,30,32,46H,12-13,18,22H2,1-10H3,(H,44,48)(H,45,51).

What are the key properties of 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 811.25 g/mol, XLogP of 7.72, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123409988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).