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

C25H26N4O4 — CID 59296098

IUPACN-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESN#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C25H26N4O4/c26-13-17-5-7-19(8-6-17)33-20-9-11-29(12-10-20)16-18(30)14-27-25(32)23-15-28-24(31)22-4-2-1-3-21(22)23/h1-8,15,18,20,30H,9-12,14,16H2,(H,27,32)(H,28,31)/t18-/m1/s1
InChIKeyKLPJSXVRXSMWBK-GOSISDBHSA-N
MW446.51 g/mol
LogP2.03
Rot. Bonds7

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

N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59296098) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59296098
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESN#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C25H26N4O4/c26-13-17-5-7-19(8-6-17)33-20-9-11-29(12-10-20)16-18(30)14-27-25(32)23-15-28-24(31)22-4-2-1-3-21(22)23/h1-8,15,18,20,30H,9-12,14,16H2,(H,27,32)(H,28,31)/t18-/m1/s1
InChIKeyKLPJSXVRXSMWBK-GOSISDBHSA-N
XLogP2.03
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 59296098) is N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is KLPJSXVRXSMWBK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N4O4/c26-13-17-5-7-19(8-6-17)33-20-9-11-29(12-10-20)16-18(30)14-27-25(32)23-15-28-24(31)22-4-2-1-3-21(22)23/h1-8,15,18,20,30H,9-12,14,16H2,(H,27,32)(H,28,31)/t18-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59296098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).