6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C24H25N3O4 — CID 52858620

IUPAC6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1ccc([C@@H](OC[C@@H](O)Cn2nc(C)c3c(C)onc3c2=O)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-15-9-11-19(12-10-15)23(18-7-5-4-6-8-18)30-14-20(28)13-27-24(29)22-21(16(2)25-27)17(3)31-26-22/h4-12,20,23,28H,13-14H2,1-3H3/t20-,23-/m0/s1
InChIKeyCAYVIHOYTPZRCY-REWPJTCUSA-N
MW419.48 g/mol
LogP3.48
Rot. Bonds7

About 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 52858620) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID52858620
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1ccc([C@@H](OC[C@@H](O)Cn2nc(C)c3c(C)onc3c2=O)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-15-9-11-19(12-10-15)23(18-7-5-4-6-8-18)30-14-20(28)13-27-24(29)22-21(16(2)25-27)17(3)31-26-22/h4-12,20,23,28H,13-14H2,1-3H3/t20-,23-/m0/s1
InChIKeyCAYVIHOYTPZRCY-REWPJTCUSA-N
XLogP3.48
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 52858620) is 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1ccc([C@@H](OC[C@@H](O)Cn2nc(C)c3c(C)onc3c2=O)c2ccccc2)cc1.
What is the InChIKey of 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is CAYVIHOYTPZRCY-REWPJTCUSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-9-11-19(12-10-15)23(18-7-5-4-6-8-18)30-14-20(28)13-27-24(29)22-21(16(2)25-27)17(3)31-26-22/h4-12,20,23,28H,13-14H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 419.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxy-3-[(S)-(4-methylphenyl)-phenylmethoxy]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 52858620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).