N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide

C26H27ClN4O6S — CID 59296041

IUPACN-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C26H27ClN4O6S/c1-38(35,36)20-4-5-21-22(11-20)25(33)30-14-23(21)26(34)29-13-17(32)15-31-8-6-18(7-9-31)37-19-3-2-16(12-28)24(27)10-19/h2-5,10-11,14,17-18,32H,6-9,13,15H2,1H3,(H,29,34)(H,30,33)/t17-/m1/s1
InChIKeyMBMAQWYADJFPMU-QGZVFWFLSA-N
MW559.04 g/mol
LogP2.09
Rot. Bonds8

About N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59296041) has the molecular formula C26H27ClN4O6S and a molecular weight of 559.04 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59296041
Molecular FormulaC26H27ClN4O6S
Molecular Weight559.04 g/mol
Exact Mass558.13
IUPAC NameN-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C26H27ClN4O6S/c1-38(35,36)20-4-5-21-22(11-20)25(33)30-14-23(21)26(34)29-13-17(32)15-31-8-6-18(7-9-31)37-19-3-2-16(12-28)24(27)10-19/h2-5,10-11,14,17-18,32H,6-9,13,15H2,1H3,(H,29,34)(H,30,33)/t17-/m1/s1
InChIKeyMBMAQWYADJFPMU-QGZVFWFLSA-N
XLogP2.09
TPSA152.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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]-7-(dimethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296033
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-(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
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]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide
CID 59295982
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296024
N-{(2R)-3-[4-(3,4-Dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl}-7-[(methylamino)sulfonyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 59296048
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296077

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide (CID 59296041) is N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide is CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1.
What is the InChIKey of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is MBMAQWYADJFPMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN4O6S/c1-38(35,36)20-4-5-21-22(11-20)25(33)30-14-23(21)26(34)29-13-17(32)15-31-8-6-18(7-9-31)37-19-3-2-16(12-28)24(27)10-19/h2-5,10-11,14,17-18,32H,6-9,13,15H2,1H3,(H,29,34)(H,30,33)/t17-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 559.04 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59296041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).