2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane

C28H26N2O4S — CID 159296844

IUPAC2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
SMILESC.O=C(CS(=O)(=O)c1cccnc1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H22N2O4S.CH4/c30-26(13-18-3-4-22-15-29-11-9-21(22)12-18)25-14-24(25)19-5-7-20(8-6-19)27(31)17-34(32,33)23-2-1-10-28-16-23;/h1-12,15-16,24-25H,13-14,17H2;1H4/t24-,25+;/m0./s1
InChIKeyLAVFVNKVBUYSPY-CLSOAGJSSA-N
MW486.59 g/mol
LogP4.84
Rot. Bonds8

About 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane

2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane (PubChem CID 159296844) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane.

Molecular Properties

Compound Name2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
PubChem CID159296844
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
SMILESC.O=C(CS(=O)(=O)c1cccnc1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H22N2O4S.CH4/c30-26(13-18-3-4-22-15-29-11-9-21(22)12-18)25-14-24(25)19-5-7-20(8-6-19)27(31)17-34(32,33)23-2-1-10-28-16-23;/h1-12,15-16,24-25H,13-14,17H2;1H4/t24-,25+;/m0./s1
InChIKeyLAVFVNKVBUYSPY-CLSOAGJSSA-N
XLogP4.84
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane?
The IUPAC name of 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane (CID 159296844) is 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane.
What is the SMILES notation for 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane?
The canonical SMILES for 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane is C.O=C(CS(=O)(=O)c1cccnc1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1.
What is the InChIKey of 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane?
The InChIKey is LAVFVNKVBUYSPY-CLSOAGJSSA-N. The full InChI is InChI=1S/C27H22N2O4S.CH4/c30-26(13-18-3-4-22-15-29-11-9-21(22)12-18)25-14-24(25)19-5-7-20(8-6-19)27(31)17-34(32,33)23-2-1-10-28-16-23;/h1-12,15-16,24-25H,13-14,17H2;1H4/t24-,25+;/m0./s1.
What are the key properties of 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane?
2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane has a molecular weight of 486.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane is sourced from PubChem (CID 159296844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).