N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide

C25H29N3O5S — CID 142274571

IUPACN-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCS(=O)c1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C25H29N3O5S/c1-34(32)20-8-6-18(7-9-20)33-19-10-12-28(13-11-19)16-17(29)14-26-25(31)23-15-27-24(30)22-5-3-2-4-21(22)23/h2-9,15,17,19,29H,10-14,16H2,1H3,(H,26,31)(H,27,30)/t17-,34?/m1/s1
InChIKeyAPWXMJWQKGCIKD-DZKOEQQVSA-N
MW483.59 g/mol
LogP1.90
Rot. Bonds8

About N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 142274571) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID142274571
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCS(=O)c1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C25H29N3O5S/c1-34(32)20-8-6-18(7-9-20)33-19-10-12-28(13-11-19)16-17(29)14-26-25(31)23-15-27-24(30)22-5-3-2-4-21(22)23/h2-9,15,17,19,29H,10-14,16H2,1H3,(H,26,31)(H,27,30)/t17-,34?/m1/s1
InChIKeyAPWXMJWQKGCIKD-DZKOEQQVSA-N
XLogP1.90
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296040
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-methylpropyl]-6-methylsulfinyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 157265546
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-1H-quinoline-4-carboxamide
CID 59295994
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296002
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295928
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91510380
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295968
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296077
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
2-cyclobutyloxy-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 111427408
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]quinoline-2-carboxamide
CID 68583175
5-cyclopropyl-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1H-pyrazole-4-carboxamide
CID 71459762

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 142274571) is N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide is CS(=O)c1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is APWXMJWQKGCIKD-DZKOEQQVSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-34(32)20-8-6-18(7-9-20)33-19-10-12-28(13-11-19)16-17(29)14-26-25(31)23-15-27-24(30)22-5-3-2-4-21(22)23/h2-9,15,17,19,29H,10-14,16H2,1H3,(H,26,31)(H,27,30)/t17-,34?/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-[4-(4-methylsulfinylphenoxy)piperidin-1-yl]propyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 142274571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).