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

C26H30Cl2N4O7S — CID 59295946

IUPACN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12
InChIInChI=1S/C26H30Cl2N4O7S/c27-23-4-1-18(11-24(23)28)39-17-5-8-32(9-6-17)15-16(34)13-29-26(36)22-14-30-25(35)21-12-19(2-3-20(21)22)40(37,38)31-7-10-33/h1-4,11-12,14,16-17,31,33-34H,5-10,13,15H2,(H,29,36)(H,30,35)/t16-/m1/s1
InChIKeyYEGSREZTMOWGTG-MRXNPFEDSA-N
MW613.52 g/mol
LogP1.74
Rot. Bonds11

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

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59295946) has the molecular formula C26H30Cl2N4O7S and a molecular weight of 613.52 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59295946
Molecular FormulaC26H30Cl2N4O7S
Molecular Weight613.52 g/mol
Exact Mass612.12
IUPAC NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12
InChIInChI=1S/C26H30Cl2N4O7S/c27-23-4-1-18(11-24(23)28)39-17-5-8-32(9-6-17)15-16(34)13-29-26(36)22-14-30-25(35)21-12-19(2-3-20(21)22)40(37,38)31-7-10-33/h1-4,11-12,14,16-17,31,33-34H,5-10,13,15H2,(H,29,36)(H,30,35)/t16-/m1/s1
InChIKeyYEGSREZTMOWGTG-MRXNPFEDSA-N
XLogP1.74
TPSA161.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.52
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide (CID 59295946) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-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-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide is O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12.
What is the InChIKey of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is YEGSREZTMOWGTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30Cl2N4O7S/c27-23-4-1-18(11-24(23)28)39-17-5-8-32(9-6-17)15-16(34)13-29-26(36)22-14-30-25(35)21-12-19(2-3-20(21)22)40(37,38)31-7-10-33/h1-4,11-12,14,16-17,31,33-34H,5-10,13,15H2,(H,29,36)(H,30,35)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 613.52 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59295946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).