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

C24H26Cl2N4O6S — CID 59295982

IUPACN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide
SMILESNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C24H26Cl2N4O6S/c25-21-4-1-16(9-22(21)26)36-15-5-7-30(8-6-15)13-14(31)11-28-24(33)20-12-29-23(32)19-10-17(37(27,34)35)2-3-18(19)20/h1-4,9-10,12,14-15,31H,5-8,11,13H2,(H,28,33)(H,29,32)(H2,27,34,35)/t14-/m1/s1
InChIKeyMUPZZNZQFUCJBT-CQSZACIVSA-N
MW569.47 g/mol
LogP2.12
Rot. Bonds8

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

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide (PubChem CID 59295982) has the molecular formula C24H26Cl2N4O6S and a molecular weight of 569.47 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide
PubChem CID59295982
Molecular FormulaC24H26Cl2N4O6S
Molecular Weight569.47 g/mol
Exact Mass568.10
IUPAC NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide
SMILESNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIInChI=1S/C24H26Cl2N4O6S/c25-21-4-1-16(9-22(21)26)36-15-5-7-30(8-6-15)13-14(31)11-28-24(33)20-12-29-23(32)19-10-17(37(27,34)35)2-3-18(19)20/h1-4,9-10,12,14-15,31H,5-8,11,13H2,(H,28,33)(H,29,32)(H2,27,34,35)/t14-/m1/s1
InChIKeyMUPZZNZQFUCJBT-CQSZACIVSA-N
XLogP2.12
TPSA154.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 52.12
H-Bond Donors ≤ 54
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]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide (CID 59295982) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide is NS(=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]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide?
The InChIKey is MUPZZNZQFUCJBT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26Cl2N4O6S/c25-21-4-1-16(9-22(21)26)36-15-5-7-30(8-6-15)13-14(31)11-28-24(33)20-12-29-23(32)19-10-17(37(27,34)35)2-3-18(19)20/h1-4,9-10,12,14-15,31H,5-8,11,13H2,(H,28,33)(H,29,32)(H2,27,34,35)/t14-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide has a molecular weight of 569.47 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 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]-1-oxo-7-sulfamoyl-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59295982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).