N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C26H27N5O5S — CID 162624741

IUPACN-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2C=NC3=O)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-12,15-16,30H,13-14H2,1-4H3/t15-,16+
InChIKeySPBMBXHETDXWBP-IYBDPMFKSA-N
MW521.60 g/mol
LogP3.38
Rot. Bonds6

About N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 162624741) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID162624741
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC NameN-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2C=NC3=O)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-12,15-16,30H,13-14H2,1-4H3/t15-,16+
InChIKeySPBMBXHETDXWBP-IYBDPMFKSA-N
XLogP3.38
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 162624741) is N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2C=NC3=O)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is SPBMBXHETDXWBP-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-12,15-16,30H,13-14H2,1-4H3/t15-,16+.
What are the key properties of N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 521.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1-oxoisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 162624741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).