2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide

C21H32N4O3S — CID 146038377

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide
SMILESO=C(CN1CCc2ccccc2C1)N[C@@H]1CCC[C@@H](NS(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C21H32N4O3S/c26-21(16-24-13-10-17-6-1-2-7-18(17)15-24)22-19-8-5-9-20(14-19)23-29(27,28)25-11-3-4-12-25/h1-2,6-7,19-20,23H,3-5,8-16H2,(H,22,26)/t19-,20-/m1/s1
InChIKeyVHWRAFUVWAIJOS-WOJBJXKFSA-N
MW420.58 g/mol
LogP1.40
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide (PubChem CID 146038377) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide
PubChem CID146038377
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide
SMILESO=C(CN1CCc2ccccc2C1)N[C@@H]1CCC[C@@H](NS(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C21H32N4O3S/c26-21(16-24-13-10-17-6-1-2-7-18(17)15-24)22-19-8-5-9-20(14-19)23-29(27,28)25-11-3-4-12-25/h1-2,6-7,19-20,23H,3-5,8-16H2,(H,22,26)/t19-,20-/m1/s1
InChIKeyVHWRAFUVWAIJOS-WOJBJXKFSA-N
XLogP1.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide (CID 146038377) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide is O=C(CN1CCc2ccccc2C1)N[C@@H]1CCC[C@@H](NS(=O)(=O)N2CCCC2)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide?
The InChIKey is VHWRAFUVWAIJOS-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H32N4O3S/c26-21(16-24-13-10-17-6-1-2-7-18(17)15-24)22-19-8-5-9-20(14-19)23-29(27,28)25-11-3-4-12-25/h1-2,6-7,19-20,23H,3-5,8-16H2,(H,22,26)/t19-,20-/m1/s1.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide has a molecular weight of 420.58 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R,3R)-3-(pyrrolidin-1-ylsulfonylamino)cyclohexyl]acetamide is sourced from PubChem (CID 146038377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).