3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid

C28H39N3O4 — CID 123500051

IUPAC3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
SMILESCCC1CN(C)c2c(cc(C(CC(=O)O)c3ccc(C)c(CN4CCCOCC4)c3)cc2OC)N1
InChIInChI=1S/C28H39N3O4/c1-5-23-18-30(3)28-25(29-23)14-21(15-26(28)34-4)24(16-27(32)33)20-8-7-19(2)22(13-20)17-31-9-6-11-35-12-10-31/h7-8,13-15,23-24,29H,5-6,9-12,16-18H2,1-4H3,(H,32,33)
InChIKeyVUULDPLQKJWTFF-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.47
Rot. Bonds8

About 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid

3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid (PubChem CID 123500051) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
PubChem CID123500051
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
SMILESCCC1CN(C)c2c(cc(C(CC(=O)O)c3ccc(C)c(CN4CCCOCC4)c3)cc2OC)N1
InChIInChI=1S/C28H39N3O4/c1-5-23-18-30(3)28-25(29-23)14-21(15-26(28)34-4)24(16-27(32)33)20-8-7-19(2)22(13-20)17-31-9-6-11-35-12-10-31/h7-8,13-15,23-24,29H,5-6,9-12,16-18H2,1-4H3,(H,32,33)
InChIKeyVUULDPLQKJWTFF-UHFFFAOYSA-N
XLogP4.47
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid (CID 123500051) is 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid is CCC1CN(C)c2c(cc(C(CC(=O)O)c3ccc(C)c(CN4CCCOCC4)c3)cc2OC)N1.
What is the InChIKey of 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
The InChIKey is VUULDPLQKJWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-5-23-18-30(3)28-25(29-23)14-21(15-26(28)34-4)24(16-27(32)33)20-8-7-19(2)22(13-20)17-31-9-6-11-35-12-10-31/h7-8,13-15,23-24,29H,5-6,9-12,16-18H2,1-4H3,(H,32,33).
What are the key properties of 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid has a molecular weight of 481.64 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-8-methoxy-1-methyl-3,4-dihydro-2H-quinoxalin-6-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 123500051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).