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

C25H27Cl2N3O6S — CID 59295925

IUPACN-[(2R)-3-[4-(3,4-dichlorophenoxy)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(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C25H27Cl2N3O6S/c1-37(34,35)18-3-4-19-20(11-18)24(32)29-13-21(19)25(33)28-12-15(31)14-30-8-6-16(7-9-30)36-17-2-5-22(26)23(27)10-17/h2-5,10-11,13,15-16,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t15-/m1/s1
InChIKeyYGYJEYXHZXOPGM-OAHLLOKOSA-N
MW568.48 g/mol
LogP2.87
Rot. Bonds8

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

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59295925) has the molecular formula C25H27Cl2N3O6S and a molecular weight of 568.48 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59295925
Molecular FormulaC25H27Cl2N3O6S
Molecular Weight568.48 g/mol
Exact Mass567.10
IUPAC NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)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(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C25H27Cl2N3O6S/c1-37(34,35)18-3-4-19-20(11-18)24(32)29-13-21(19)25(33)28-12-15(31)14-30-8-6-16(7-9-30)36-17-2-5-22(26)23(27)10-17/h2-5,10-11,13,15-16,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t15-/m1/s1
InChIKeyYGYJEYXHZXOPGM-OAHLLOKOSA-N
XLogP2.87
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide (CID 59295925) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-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-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)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(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-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is YGYJEYXHZXOPGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27Cl2N3O6S/c1-37(34,35)18-3-4-19-20(11-18)24(32)29-13-21(19)25(33)28-12-15(31)14-30-8-6-16(7-9-30)36-17-2-5-22(26)23(27)10-17/h2-5,10-11,13,15-16,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t15-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 568.48 g/mol, XLogP of 2.87, 8 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-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59295925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).