1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid

C25H31N3O5 — CID 160674919

IUPAC1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)nn2)cc1)N1CC[C@@](C)(CC(C)(C)O)OC1=O
InChIInChI=1S/C25H31N3O5/c1-16(28-14-13-24(4,33-22(28)31)15-23(2,3)32)17-5-7-18(8-6-17)19-9-10-20(27-26-19)25(11-12-25)21(29)30/h5-10,16,32H,11-15H2,1-4H3,(H,29,30)/t16-,24-/m0/s1
InChIKeyRNKGWFHSNAQZIO-FYSMJZIKSA-N
MW453.54 g/mol
LogP4.08
Rot. Bonds7

About 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid

1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 160674919) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID160674919
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)nn2)cc1)N1CC[C@@](C)(CC(C)(C)O)OC1=O
InChIInChI=1S/C25H31N3O5/c1-16(28-14-13-24(4,33-22(28)31)15-23(2,3)32)17-5-7-18(8-6-17)19-9-10-20(27-26-19)25(11-12-25)21(29)30/h5-10,16,32H,11-15H2,1-4H3,(H,29,30)/t16-,24-/m0/s1
InChIKeyRNKGWFHSNAQZIO-FYSMJZIKSA-N
XLogP4.08
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid (CID 160674919) is 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid is C[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)nn2)cc1)N1CC[C@@](C)(CC(C)(C)O)OC1=O.
What is the InChIKey of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is RNKGWFHSNAQZIO-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-16(28-14-13-24(4,33-22(28)31)15-23(2,3)32)17-5-7-18(8-6-17)19-9-10-20(27-26-19)25(11-12-25)21(29)30/h5-10,16,32H,11-15H2,1-4H3,(H,29,30)/t16-,24-/m0/s1.
What are the key properties of 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid?
1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160674919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).