2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide

C25H32N4O5S — CID 3626769

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C25H32N4O5S/c30-25(19-27-8-7-20-3-1-2-4-21(20)18-27)26-23-17-22(35(31,32)29-11-15-34-16-12-29)5-6-24(23)28-9-13-33-14-10-28/h1-6,17H,7-16,18-19H2,(H,26,30)
InChIKeyBMLQXRGPEJCNPG-UHFFFAOYSA-N
MW500.62 g/mol
LogP1.54
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3626769) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3626769
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C25H32N4O5S/c30-25(19-27-8-7-20-3-1-2-4-21(20)18-27)26-23-17-22(35(31,32)29-11-15-34-16-12-29)5-6-24(23)28-9-13-33-14-10-28/h1-6,17H,7-16,18-19H2,(H,26,30)
InChIKeyBMLQXRGPEJCNPG-UHFFFAOYSA-N
XLogP1.54
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 3626769) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is BMLQXRGPEJCNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c30-25(19-27-8-7-20-3-1-2-4-21(20)18-27)26-23-17-22(35(31,32)29-11-15-34-16-12-29)5-6-24(23)28-9-13-33-14-10-28/h1-6,17H,7-16,18-19H2,(H,26,30).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 500.62 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3626769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).