methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate

C25H25N3O4 — CID 134863578

IUPACmethyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C=Cc2ccccc2C1c1nc(Cc2ccccc2)c(N2CCOCC2)o1
InChIInChI=1S/C25H25N3O4/c1-30-25(29)28-12-11-19-9-5-6-10-20(19)22(28)23-26-21(17-18-7-3-2-4-8-18)24(32-23)27-13-15-31-16-14-27/h2-12,22H,13-17H2,1H3
InChIKeyACGXUUHLUCBXHK-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.24
Rot. Bonds4

About methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate

methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 134863578) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate
PubChem CID134863578
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Namemethyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C=Cc2ccccc2C1c1nc(Cc2ccccc2)c(N2CCOCC2)o1
InChIInChI=1S/C25H25N3O4/c1-30-25(29)28-12-11-19-9-5-6-10-20(19)22(28)23-26-21(17-18-7-3-2-4-8-18)24(32-23)27-13-15-31-16-14-27/h2-12,22H,13-17H2,1H3
InChIKeyACGXUUHLUCBXHK-UHFFFAOYSA-N
XLogP4.24
TPSA68.04 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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate (CID 134863578) is methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate is COC(=O)N1C=Cc2ccccc2C1c1nc(Cc2ccccc2)c(N2CCOCC2)o1.
What is the InChIKey of methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is ACGXUUHLUCBXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-30-25(29)28-12-11-19-9-5-6-10-20(19)22(28)23-26-21(17-18-7-3-2-4-8-18)24(32-23)27-13-15-31-16-14-27/h2-12,22H,13-17H2,1H3.
What are the key properties of methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate?
methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 134863578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).