N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide

C26H30Cl2N4O6S — CID 59296033

IUPACN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C26H30Cl2N4O6S/c1-31(2)39(36,37)19-4-5-20-21(12-19)25(34)30-14-22(20)26(35)29-13-16(33)15-32-9-7-17(8-10-32)38-18-3-6-23(27)24(28)11-18/h3-6,11-12,14,16-17,33H,7-10,13,15H2,1-2H3,(H,29,35)(H,30,34)/t16-/m1/s1
InChIKeyJPDUMUHTXIBGHJ-MRXNPFEDSA-N
MW597.52 g/mol
LogP2.72
Rot. Bonds9

About N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59296033) has the molecular formula C26H30Cl2N4O6S and a molecular weight of 597.52 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59296033
Molecular FormulaC26H30Cl2N4O6S
Molecular Weight597.52 g/mol
Exact Mass596.13
IUPAC NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C26H30Cl2N4O6S/c1-31(2)39(36,37)19-4-5-20-21(12-19)25(34)30-14-22(20)26(35)29-13-16(33)15-32-9-7-17(8-10-32)38-18-3-6-23(27)24(28)11-18/h3-6,11-12,14,16-17,33H,7-10,13,15H2,1-2H3,(H,29,35)(H,30,34)/t16-/m1/s1
InChIKeyJPDUMUHTXIBGHJ-MRXNPFEDSA-N
XLogP2.72
TPSA132.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-(azetidin-1-ylsulfonyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296081
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928
N-{(2R)-3-[4-(3,4-Dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 9870185
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295914
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295925
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295946
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295958
7-(cyclopropylsulfamoyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295969
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295974
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295978
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide
CID 59295982
N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296041

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide (CID 59296033) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide is CN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1.
What is the InChIKey of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is JPDUMUHTXIBGHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30Cl2N4O6S/c1-31(2)39(36,37)19-4-5-20-21(12-19)25(34)30-14-22(20)26(35)29-13-16(33)15-32-9-7-17(8-10-32)38-18-3-6-23(27)24(28)11-18/h3-6,11-12,14,16-17,33H,7-10,13,15H2,1-2H3,(H,29,35)(H,30,34)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 597.52 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59296033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).