methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate

C25H25N3O4 — CID 6620139

IUPACmethyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3C)oc1C)C(=O)C1CCCN21
InChIInChI=1S/C25H25N3O4/c1-15-7-4-5-8-18(15)23-26-19(16(2)32-23)14-28-22-13-17(25(30)31-3)10-11-20(22)27-12-6-9-21(27)24(28)29/h4-5,7-8,10-11,13,21H,6,9,12,14H2,1-3H3
InChIKeyNHKLFCBGRRANMY-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.26
Rot. Bonds4

About methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate

methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate (PubChem CID 6620139) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate
PubChem CID6620139
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Namemethyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3C)oc1C)C(=O)C1CCCN21
InChIInChI=1S/C25H25N3O4/c1-15-7-4-5-8-18(15)23-26-19(16(2)32-23)14-28-22-13-17(25(30)31-3)10-11-20(22)27-12-6-9-21(27)24(28)29/h4-5,7-8,10-11,13,21H,6,9,12,14H2,1-3H3
InChIKeyNHKLFCBGRRANMY-UHFFFAOYSA-N
XLogP4.26
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate?
The IUPAC name of methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate (CID 6620139) is methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate.
What is the SMILES notation for methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate?
The canonical SMILES for methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3C)oc1C)C(=O)C1CCCN21.
What is the InChIKey of methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate?
The InChIKey is NHKLFCBGRRANMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-7-4-5-8-18(15)23-26-19(16(2)32-23)14-28-22-13-17(25(30)31-3)10-11-20(22)27-12-6-9-21(27)24(28)29/h4-5,7-8,10-11,13,21H,6,9,12,14H2,1-3H3.
What are the key properties of methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate?
methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate is sourced from PubChem (CID 6620139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).