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

C27H29N3O5 — CID 67446432

IUPAC6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H29N3O5/c1-18(19-9-11-20(12-10-19)22-13-14-23(24(31)32)29-28-22)30-16-15-27(35-25(30)33,17-26(2,3)34)21-7-5-4-6-8-21/h4-14,18,34H,15-17H2,1-3H3,(H,31,32)
InChIKeyNQTJRQWRNYCNNG-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.80
Rot. Bonds7

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

6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid (PubChem CID 67446432) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
PubChem CID67446432
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H29N3O5/c1-18(19-9-11-20(12-10-19)22-13-14-23(24(31)32)29-28-22)30-16-15-27(35-25(30)33,17-26(2,3)34)21-7-5-4-6-8-21/h4-14,18,34H,15-17H2,1-3H3,(H,31,32)
InChIKeyNQTJRQWRNYCNNG-UHFFFAOYSA-N
XLogP4.80
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid (CID 67446432) is 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid is CC(c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?
The InChIKey is NQTJRQWRNYCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18(19-9-11-20(12-10-19)22-13-14-23(24(31)32)29-28-22)30-16-15-27(35-25(30)33,17-26(2,3)34)21-7-5-4-6-8-21/h4-14,18,34H,15-17H2,1-3H3,(H,31,32).
What are the key properties of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67446432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).