decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)

C58H74N12O14S2 — CID 78318942

IUPACdecanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)
SMILESCOc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C24H28N6O5S.C10H18O4/c2*1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*5-10,14-15,29H,11-13H2,1-4H3,(H,27,28);1-8H2,(H,11,12)(H,13,14)/t2*14-,15+;
InChIKeyQTUBNDZYEPZLSW-DTAZHPSSSA-N
MW1227.43 g/mol
LogP8.81
Rot. Bonds23

About decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)

decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide) (PubChem CID 78318942) has the molecular formula C58H74N12O14S2 and a molecular weight of 1227.43 g/mol. Its IUPAC name is decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide).

Molecular Properties

Compound Namedecanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)
PubChem CID78318942
Molecular FormulaC58H74N12O14S2
Molecular Weight1227.43 g/mol
Exact Mass1226.49
IUPAC Namedecanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)
SMILESCOc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C24H28N6O5S.C10H18O4/c2*1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*5-10,14-15,29H,11-13H2,1-4H3,(H,27,28);1-8H2,(H,11,12)(H,13,14)/t2*14-,15+;
InChIKeyQTUBNDZYEPZLSW-DTAZHPSSSA-N
XLogP8.81
TPSA345.54 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001227.43
LogP ≤ 58.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)?
The IUPAC name of decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide) (CID 78318942) is decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide).
What is the SMILES notation for decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)?
The canonical SMILES for decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide) is COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)?
The InChIKey is QTUBNDZYEPZLSW-DTAZHPSSSA-N. The full InChI is InChI=1S/2C24H28N6O5S.C10H18O4/c2*1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*5-10,14-15,29H,11-13H2,1-4H3,(H,27,28);1-8H2,(H,11,12)(H,13,14)/t2*14-,15+;.
What are the key properties of decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide)?
decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide) has a molecular weight of 1227.43 g/mol, XLogP of 8.81, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;bis(N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide) is sourced from PubChem (CID 78318942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).