2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C34H38F3N5O9S — CID 67444297

IUPAC2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(Oc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C(C)C)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37N5O7S.C2HF3O2/c1-19(2)45(40,41)28-12-8-23(36-32(39)37(3)4)15-22(28)18-35-31(38)29(21-7-11-26(42-5)27(17-21)43-6)44-24-9-10-25-20(16-24)13-14-34-30(25)33;3-2(4,5)1(6)7/h7-17,19,29H,18H2,1-6H3,(H2,33,34)(H,35,38)(H,36,39);(H,6,7)
InChIKeyDDHVAVJNPRXCDS-UHFFFAOYSA-N
MW749.76 g/mol
LogP5.18
Rot. Bonds11

About 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67444297) has the molecular formula C34H38F3N5O9S and a molecular weight of 749.76 g/mol. Its IUPAC name is 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID67444297
Molecular FormulaC34H38F3N5O9S
Molecular Weight749.76 g/mol
Exact Mass749.23
IUPAC Name2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(Oc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C(C)C)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37N5O7S.C2HF3O2/c1-19(2)45(40,41)28-12-8-23(36-32(39)37(3)4)15-22(28)18-35-31(38)29(21-7-11-26(42-5)27(17-21)43-6)44-24-9-10-25-20(16-24)13-14-34-30(25)33;3-2(4,5)1(6)7/h7-17,19,29H,18H2,1-6H3,(H2,33,34)(H,35,38)(H,36,39);(H,6,7)
InChIKeyDDHVAVJNPRXCDS-UHFFFAOYSA-N
XLogP5.18
TPSA199.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 67444297) is 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is COc1ccc(C(Oc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C(C)C)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DDHVAVJNPRXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O7S.C2HF3O2/c1-19(2)45(40,41)28-12-8-23(36-32(39)37(3)4)15-22(28)18-35-31(38)29(21-7-11-26(42-5)27(17-21)43-6)44-24-9-10-25-20(16-24)13-14-34-30(25)33;3-2(4,5)1(6)7/h7-17,19,29H,18H2,1-6H3,(H2,33,34)(H,35,38)(H,36,39);(H,6,7).
What are the key properties of 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 749.76 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoisoquinolin-6-yl)oxy-2-(3,4-dimethoxyphenyl)-N-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67444297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).