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

C25H25ClN4O4 — CID 59296094

IUPACN-[(2R)-3-[4-(3-chloro-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)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c26-23-11-19(6-5-16(23)12-27)34-18-7-9-30(10-8-18)15-17(31)13-28-25(33)22-14-29-24(32)21-4-2-1-3-20(21)22/h1-6,11,14,17-18,31H,7-10,13,15H2,(H,28,33)(H,29,32)/t17-/m1/s1
InChIKeyPREVLKLSVWYCAY-QGZVFWFLSA-N
MW480.95 g/mol
LogP2.69
Rot. Bonds7

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

N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59296094) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID59296094
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC NameN-[(2R)-3-[4-(3-chloro-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)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c26-23-11-19(6-5-16(23)12-27)34-18-7-9-30(10-8-18)15-17(31)13-28-25(33)22-14-29-24(32)21-4-2-1-3-20(21)22/h1-6,11,14,17-18,31H,7-10,13,15H2,(H,28,33)(H,29,32)/t17-/m1/s1
InChIKeyPREVLKLSVWYCAY-QGZVFWFLSA-N
XLogP2.69
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 59296094) is N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-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]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-(3-chloro-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)cc1Cl.
What is the InChIKey of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is PREVLKLSVWYCAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c26-23-11-19(6-5-16(23)12-27)34-18-7-9-30(10-8-18)15-17(31)13-28-25(33)22-14-29-24(32)21-4-2-1-3-20(21)22/h1-6,11,14,17-18,31H,7-10,13,15H2,(H,28,33)(H,29,32)/t17-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 2.69, 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-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59296094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).